 Entering Link 1 = C:\G09W\l1.exe PID=     11680.
  
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                  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 09, Revision A.02,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
 
 ******************************************
 Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                23-Feb-2022 
 ******************************************
 %chk=C:\Users\Alejandro Morales\Desktop\Ligands Covid\Ligandos paper 2\Dolutegra
 vir.chk
 ---------------------------
 # opt am1 geom=connectivity
 ---------------------------
 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
 4/35=1/1;
 5/5=2,35=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
 4/5=5,16=3,35=1/1;
 5/5=2,35=1,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------
 Molecule Name
 -------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 F                    -4.8974    1.7953    1.1323 
 F                    -7.3918    0.2902   -2.5963 
 O                     5.4001   -2.0594   -0.1787 
 O                     3.9035    2.3575    0.3936 
 O                     1.3597    2.8712    0.2162 
 O                    -1.1465    1.7309    0.486 
 O                    -1.8097   -2.3049    0.3878 
 N                     4.6322    0.2242   -0.136 
 N                     2.0608   -0.7461    0.4854 
 N                    -2.5738   -0.3665    1.4345 
 C                     4.2903   -1.1792   -0.3944 
 C                     5.9431    0.7142   -0.5976 
 C                     7.035    -0.3386   -0.4073 
 C                     3.2042   -1.6439    0.562 
 C                     6.5666   -1.6934   -0.9031 
 C                     3.6551    1.1636    0.2213 
 C                     2.2468    0.6338    0.3659 
 C                     5.8583    1.1819   -2.0558 
 C                     0.7718   -1.2401    0.63 
 C                     1.2167    1.5093    0.3583 
 C                    -0.338    -0.492     0.6406 
 C                    -0.1777    0.9783    0.4942 
 C                    -1.6311   -1.157     0.7984 
 C                    -3.9259   -0.8       1.7054 
 C                    -4.8501   -0.5078    0.5586 
 C                    -5.2924    0.7956    0.3318 
 C                    -5.2662   -1.5415   -0.2804 
 C                    -6.1511    1.0651   -0.734 
 C                    -6.125    -1.272    -1.346 
 C                    -6.5676    0.0313   -1.5729 
 H                     3.9539   -1.2604   -1.4358 
 H                     6.2091    1.592     0.0048 
 H                     7.2484   -0.4179    0.6667 
 H                     7.9642   -0.0416   -0.9052 
 H                     2.9289   -2.6781    0.3162 
 H                     3.5809   -1.6663    1.5937 
 H                     6.3597   -1.7027   -1.9785 
 H                     7.3338   -2.4488   -0.7062 
 H                     5.1332    1.9959   -2.1628 
 H                     6.8285    1.5523   -2.4028 
 H                     5.54      0.3763   -2.7252 
 H                     0.7389   -2.3189    0.7444 
 H                     2.2923    3.0946    0.0755 
 H                    -2.3244    0.5675    1.7451 
 H                    -4.2692   -0.2813    2.6077 
 H                    -3.916    -1.8718    1.9356 
 H                    -4.9282   -2.5613   -0.1167 
 H                    -6.4953    2.0797   -0.9107 
 H                    -6.449    -2.0765   -1.9997 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,26)                 1.3402         estimate D2E/DX2                !
 ! R2    R(2,30)                 1.3393         estimate D2E/DX2                !
 ! R3    R(3,11)                 1.4328         estimate D2E/DX2                !
 ! R4    R(3,15)                 1.4211         estimate D2E/DX2                !
 ! R5    R(4,16)                 1.2316         estimate D2E/DX2                !
 ! R6    R(4,43)                 1.8001         estimate D2E/DX2                !
 ! R7    R(5,20)                 1.3767         estimate D2E/DX2                !
 ! R8    R(5,43)                 0.9693         estimate D2E/DX2                !
 ! R9    R(6,22)                 1.2268         estimate D2E/DX2                !
 ! R10   R(6,44)                 2.08           estimate D2E/DX2                !
 ! R11   R(7,23)                 1.2321         estimate D2E/DX2                !
 ! R12   R(8,11)                 1.4674         estimate D2E/DX2                !
 ! R13   R(8,12)                 1.4736         estimate D2E/DX2                !
 ! R14   R(8,16)                 1.4017         estimate D2E/DX2                !
 ! R15   R(9,14)                 1.4558         estimate D2E/DX2                !
 ! R16   R(9,17)                 1.3975         estimate D2E/DX2                !
 ! R17   R(9,19)                 1.388          estimate D2E/DX2                !
 ! R18   R(10,23)                1.385          estimate D2E/DX2                !
 ! R19   R(10,24)                1.4455         estimate D2E/DX2                !
 ! R20   R(10,44)                1.0154         estimate D2E/DX2                !
 ! R21   R(11,14)                1.52           estimate D2E/DX2                !
 ! R22   R(11,31)                1.0974         estimate D2E/DX2                !
 ! R23   R(12,13)                1.5287         estimate D2E/DX2                !
 ! R24   R(12,18)                1.5337         estimate D2E/DX2                !
 ! R25   R(12,32)                1.0973         estimate D2E/DX2                !
 ! R26   R(13,15)                1.5168         estimate D2E/DX2                !
 ! R27   R(13,33)                1.0979         estimate D2E/DX2                !
 ! R28   R(13,34)                1.0952         estimate D2E/DX2                !
 ! R29   R(14,35)                1.0981         estimate D2E/DX2                !
 ! R30   R(14,36)                1.0985         estimate D2E/DX2                !
 ! R31   R(15,37)                1.0952         estimate D2E/DX2                !
 ! R32   R(15,38)                1.0945         estimate D2E/DX2                !
 ! R33   R(16,17)                1.5116         estimate D2E/DX2                !
 ! R34   R(17,20)                1.3519         estimate D2E/DX2                !
 ! R35   R(18,39)                1.0954         estimate D2E/DX2                !
 ! R36   R(18,40)                1.0949         estimate D2E/DX2                !
 ! R37   R(18,41)                1.0947         estimate D2E/DX2                !
 ! R38   R(19,21)                1.3384         estimate D2E/DX2                !
 ! R39   R(19,42)                1.0853         estimate D2E/DX2                !
 ! R40   R(20,22)                1.4983         estimate D2E/DX2                !
 ! R41   R(21,22)                1.4862         estimate D2E/DX2                !
 ! R42   R(21,23)                1.4626         estimate D2E/DX2                !
 ! R43   R(24,25)                1.5016         estimate D2E/DX2                !
 ! R44   R(24,45)                1.0959         estimate D2E/DX2                !
 ! R45   R(24,46)                1.0963         estimate D2E/DX2                !
 ! R46   R(25,26)                1.395          estimate D2E/DX2                !
 ! R47   R(25,27)                1.3948         estimate D2E/DX2                !
 ! R48   R(26,28)                1.395          estimate D2E/DX2                !
 ! R49   R(27,29)                1.3949         estimate D2E/DX2                !
 ! R50   R(27,47)                1.0868         estimate D2E/DX2                !
 ! R51   R(28,30)                1.395          estimate D2E/DX2                !
 ! R52   R(28,48)                1.0859         estimate D2E/DX2                !
 ! R53   R(29,30)                1.395          estimate D2E/DX2                !
 ! R54   R(29,49)                1.0861         estimate D2E/DX2                !
 ! A1    A(11,3,15)            113.6313         estimate D2E/DX2                !
 ! A2    A(20,5,43)            110.0553         estimate D2E/DX2                !
 ! A3    A(11,8,12)            118.0421         estimate D2E/DX2                !
 ! A4    A(11,8,16)            121.562          estimate D2E/DX2                !
 ! A5    A(12,8,16)            118.4954         estimate D2E/DX2                !
 ! A6    A(14,9,17)            120.5915         estimate D2E/DX2                !
 ! A7    A(14,9,19)            120.294          estimate D2E/DX2                !
 ! A8    A(17,9,19)            118.9434         estimate D2E/DX2                !
 ! A9    A(23,10,24)           123.4753         estimate D2E/DX2                !
 ! A10   A(23,10,44)           119.8887         estimate D2E/DX2                !
 ! A11   A(24,10,44)           116.6331         estimate D2E/DX2                !
 ! A12   A(3,11,8)             112.3678         estimate D2E/DX2                !
 ! A13   A(3,11,14)            105.7196         estimate D2E/DX2                !
 ! A14   A(3,11,31)            109.5631         estimate D2E/DX2                !
 ! A15   A(8,11,14)            110.3706         estimate D2E/DX2                !
 ! A16   A(8,11,31)            108.0173         estimate D2E/DX2                !
 ! A17   A(14,11,31)           110.8214         estimate D2E/DX2                !
 ! A18   A(8,12,13)            111.5555         estimate D2E/DX2                !
 ! A19   A(8,12,18)            110.4889         estimate D2E/DX2                !
 ! A20   A(8,12,32)            108.0388         estimate D2E/DX2                !
 ! A21   A(13,12,18)           111.5841         estimate D2E/DX2                !
 ! A22   A(13,12,32)           108.0249         estimate D2E/DX2                !
 ! A23   A(18,12,32)           106.9417         estimate D2E/DX2                !
 ! A24   A(12,13,15)           110.7247         estimate D2E/DX2                !
 ! A25   A(12,13,33)           108.0813         estimate D2E/DX2                !
 ! A26   A(12,13,34)           111.2629         estimate D2E/DX2                !
 ! A27   A(15,13,33)           108.3774         estimate D2E/DX2                !
 ! A28   A(15,13,34)           110.8307         estimate D2E/DX2                !
 ! A29   A(33,13,34)           107.4217         estimate D2E/DX2                !
 ! A30   A(9,14,11)            109.8509         estimate D2E/DX2                !
 ! A31   A(9,14,35)            111.8481         estimate D2E/DX2                !
 ! A32   A(9,14,36)            109.3488         estimate D2E/DX2                !
 ! A33   A(11,14,35)           109.041          estimate D2E/DX2                !
 ! A34   A(11,14,36)           110.6186         estimate D2E/DX2                !
 ! A35   A(35,14,36)           106.0806         estimate D2E/DX2                !
 ! A36   A(3,15,13)            108.476          estimate D2E/DX2                !
 ! A37   A(3,15,37)            110.0776         estimate D2E/DX2                !
 ! A38   A(3,15,38)            107.8135         estimate D2E/DX2                !
 ! A39   A(13,15,37)           112.7616         estimate D2E/DX2                !
 ! A40   A(13,15,38)           109.9493         estimate D2E/DX2                !
 ! A41   A(37,15,38)           107.6506         estimate D2E/DX2                !
 ! A42   A(4,16,8)             123.0065         estimate D2E/DX2                !
 ! A43   A(4,16,17)            120.9504         estimate D2E/DX2                !
 ! A44   A(8,16,17)            116.0355         estimate D2E/DX2                !
 ! A45   A(9,17,16)            118.5717         estimate D2E/DX2                !
 ! A46   A(9,17,20)            122.5826         estimate D2E/DX2                !
 ! A47   A(16,17,20)           118.8406         estimate D2E/DX2                !
 ! A48   A(12,18,39)           110.8604         estimate D2E/DX2                !
 ! A49   A(12,18,40)           110.8226         estimate D2E/DX2                !
 ! A50   A(12,18,41)           111.9034         estimate D2E/DX2                !
 ! A51   A(39,18,40)           107.7107         estimate D2E/DX2                !
 ! A52   A(39,18,41)           107.1373         estimate D2E/DX2                !
 ! A53   A(40,18,41)           108.2276         estimate D2E/DX2                !
 ! A54   A(9,19,21)            124.8856         estimate D2E/DX2                !
 ! A55   A(9,19,42)            113.1351         estimate D2E/DX2                !
 ! A56   A(21,19,42)           121.978          estimate D2E/DX2                !
 ! A57   A(5,20,17)            124.1982         estimate D2E/DX2                !
 ! A58   A(5,20,22)            117.1693         estimate D2E/DX2                !
 ! A59   A(17,20,22)           118.6274         estimate D2E/DX2                !
 ! A60   A(19,21,22)           117.5633         estimate D2E/DX2                !
 ! A61   A(19,21,23)           118.6724         estimate D2E/DX2                !
 ! A62   A(22,21,23)           123.764          estimate D2E/DX2                !
 ! A63   A(6,22,20)            121.1264         estimate D2E/DX2                !
 ! A64   A(6,22,21)            121.4913         estimate D2E/DX2                !
 ! A65   A(20,22,21)           117.3822         estimate D2E/DX2                !
 ! A66   A(7,23,10)            125.8829         estimate D2E/DX2                !
 ! A67   A(7,23,21)            121.0496         estimate D2E/DX2                !
 ! A68   A(10,23,21)           113.0674         estimate D2E/DX2                !
 ! A69   A(10,24,25)           111.9769         estimate D2E/DX2                !
 ! A70   A(10,24,45)           107.7803         estimate D2E/DX2                !
 ! A71   A(10,24,46)           108.9112         estimate D2E/DX2                !
 ! A72   A(25,24,45)           110.1145         estimate D2E/DX2                !
 ! A73   A(25,24,46)           110.8658         estimate D2E/DX2                !
 ! A74   A(45,24,46)           107.0181         estimate D2E/DX2                !
 ! A75   A(24,25,26)           120.0762         estimate D2E/DX2                !
 ! A76   A(24,25,27)           119.9197         estimate D2E/DX2                !
 ! A77   A(26,25,27)           120.0041         estimate D2E/DX2                !
 ! A78   A(1,26,25)            120.4241         estimate D2E/DX2                !
 ! A79   A(1,26,28)            119.5816         estimate D2E/DX2                !
 ! A80   A(25,26,28)           119.9943         estimate D2E/DX2                !
 ! A81   A(25,27,29)           119.9995         estimate D2E/DX2                !
 ! A82   A(25,27,47)           120.7999         estimate D2E/DX2                !
 ! A83   A(29,27,47)           119.2005         estimate D2E/DX2                !
 ! A84   A(26,28,30)           120.0056         estimate D2E/DX2                !
 ! A85   A(26,28,48)           119.9979         estimate D2E/DX2                !
 ! A86   A(30,28,48)           119.9964         estimate D2E/DX2                !
 ! A87   A(27,29,30)           120.0074         estimate D2E/DX2                !
 ! A88   A(27,29,49)           120.0247         estimate D2E/DX2                !
 ! A89   A(30,29,49)           119.9679         estimate D2E/DX2                !
 ! A90   A(2,30,28)            120.0008         estimate D2E/DX2                !
 ! A91   A(2,30,29)            120.0102         estimate D2E/DX2                !
 ! A92   A(28,30,29)           119.9891         estimate D2E/DX2                !
 ! D1    D(15,3,11,8)          -53.8006         estimate D2E/DX2                !
 ! D2    D(15,3,11,14)        -174.2555         estimate D2E/DX2                !
 ! D3    D(15,3,11,31)          66.2784         estimate D2E/DX2                !
 ! D4    D(11,3,15,13)          63.5275         estimate D2E/DX2                !
 ! D5    D(11,3,15,37)         -60.2828         estimate D2E/DX2                !
 ! D6    D(11,3,15,38)        -177.4463         estimate D2E/DX2                !
 ! D7    D(43,5,20,17)           3.0955         estimate D2E/DX2                !
 ! D8    D(43,5,20,22)        -176.0757         estimate D2E/DX2                !
 ! D9    D(12,8,11,3)           40.945          estimate D2E/DX2                !
 ! D10   D(12,8,11,14)         158.6757         estimate D2E/DX2                !
 ! D11   D(12,8,11,31)         -80.0261         estimate D2E/DX2                !
 ! D12   D(16,8,11,3)         -154.9861         estimate D2E/DX2                !
 ! D13   D(16,8,11,14)         -37.2554         estimate D2E/DX2                !
 ! D14   D(16,8,11,31)          84.0428         estimate D2E/DX2                !
 ! D15   D(11,8,12,13)         -38.43           estimate D2E/DX2                !
 ! D16   D(11,8,12,18)          86.3097         estimate D2E/DX2                !
 ! D17   D(11,8,12,32)        -157.0204         estimate D2E/DX2                !
 ! D18   D(16,8,12,13)         157.0034         estimate D2E/DX2                !
 ! D19   D(16,8,12,18)         -78.2569         estimate D2E/DX2                !
 ! D20   D(16,8,12,32)          38.4129         estimate D2E/DX2                !
 ! D21   D(11,8,16,4)         -177.1051         estimate D2E/DX2                !
 ! D22   D(11,8,16,17)           1.8993         estimate D2E/DX2                !
 ! D23   D(12,8,16,4)          -13.1059         estimate D2E/DX2                !
 ! D24   D(12,8,16,17)         165.8985         estimate D2E/DX2                !
 ! D25   D(17,9,14,11)         -39.628          estimate D2E/DX2                !
 ! D26   D(17,9,14,35)        -160.8563         estimate D2E/DX2                !
 ! D27   D(17,9,14,36)          81.9447         estimate D2E/DX2                !
 ! D28   D(19,9,14,11)         145.1744         estimate D2E/DX2                !
 ! D29   D(19,9,14,35)          23.9461         estimate D2E/DX2                !
 ! D30   D(19,9,14,36)         -93.2529         estimate D2E/DX2                !
 ! D31   D(14,9,17,16)           4.1964         estimate D2E/DX2                !
 ! D32   D(14,9,17,20)        -176.6319         estimate D2E/DX2                !
 ! D33   D(19,9,17,16)         179.4581         estimate D2E/DX2                !
 ! D34   D(19,9,17,20)          -1.3703         estimate D2E/DX2                !
 ! D35   D(14,9,19,21)         176.5962         estimate D2E/DX2                !
 ! D36   D(14,9,19,42)          -2.9923         estimate D2E/DX2                !
 ! D37   D(17,9,19,21)           1.3201         estimate D2E/DX2                !
 ! D38   D(17,9,19,42)        -178.2685         estimate D2E/DX2                !
 ! D39   D(24,10,23,7)           0.0009         estimate D2E/DX2                !
 ! D40   D(24,10,23,21)        179.9545         estimate D2E/DX2                !
 ! D41   D(44,10,23,7)         179.3654         estimate D2E/DX2                !
 ! D42   D(44,10,23,21)         -0.6811         estimate D2E/DX2                !
 ! D43   D(23,10,24,25)        -87.9862         estimate D2E/DX2                !
 ! D44   D(23,10,24,45)        150.7579         estimate D2E/DX2                !
 ! D45   D(23,10,24,46)         34.9881         estimate D2E/DX2                !
 ! D46   D(44,10,24,25)         92.6302         estimate D2E/DX2                !
 ! D47   D(44,10,24,45)        -28.6257         estimate D2E/DX2                !
 ! D48   D(44,10,24,46)       -144.3955         estimate D2E/DX2                !
 ! D49   D(3,11,14,9)          175.9526         estimate D2E/DX2                !
 ! D50   D(3,11,14,35)         -61.1483         estimate D2E/DX2                !
 ! D51   D(3,11,14,36)          55.1427         estimate D2E/DX2                !
 ! D52   D(8,11,14,9)           54.2024         estimate D2E/DX2                !
 ! D53   D(8,11,14,35)         177.1014         estimate D2E/DX2                !
 ! D54   D(8,11,14,36)         -66.6076         estimate D2E/DX2                !
 ! D55   D(31,11,14,9)         -65.4145         estimate D2E/DX2                !
 ! D56   D(31,11,14,35)         57.4845         estimate D2E/DX2                !
 ! D57   D(31,11,14,36)        173.7755         estimate D2E/DX2                !
 ! D58   D(8,12,13,15)          46.451          estimate D2E/DX2                !
 ! D59   D(8,12,13,33)         -72.1123         estimate D2E/DX2                !
 ! D60   D(8,12,13,34)         170.1768         estimate D2E/DX2                !
 ! D61   D(18,12,13,15)        -77.6743         estimate D2E/DX2                !
 ! D62   D(18,12,13,33)        163.7624         estimate D2E/DX2                !
 ! D63   D(18,12,13,34)         46.0515         estimate D2E/DX2                !
 ! D64   D(32,12,13,15)        165.0498         estimate D2E/DX2                !
 ! D65   D(32,12,13,33)         46.4865         estimate D2E/DX2                !
 ! D66   D(32,12,13,34)        -71.2245         estimate D2E/DX2                !
 ! D67   D(8,12,18,39)          60.1403         estimate D2E/DX2                !
 ! D68   D(8,12,18,40)         179.6932         estimate D2E/DX2                !
 ! D69   D(8,12,18,41)         -59.4031         estimate D2E/DX2                !
 ! D70   D(13,12,18,39)       -175.1363         estimate D2E/DX2                !
 ! D71   D(13,12,18,40)        -55.5834         estimate D2E/DX2                !
 ! D72   D(13,12,18,41)         65.3203         estimate D2E/DX2                !
 ! D73   D(32,12,18,39)        -57.2078         estimate D2E/DX2                !
 ! D74   D(32,12,18,40)         62.3451         estimate D2E/DX2                !
 ! D75   D(32,12,18,41)       -176.7512         estimate D2E/DX2                !
 ! D76   D(12,13,15,3)         -58.9432         estimate D2E/DX2                !
 ! D77   D(12,13,15,37)         63.2455         estimate D2E/DX2                !
 ! D78   D(12,13,15,38)       -176.6155         estimate D2E/DX2                !
 ! D79   D(33,13,15,3)          59.4403         estimate D2E/DX2                !
 ! D80   D(33,13,15,37)       -178.371          estimate D2E/DX2                !
 ! D81   D(33,13,15,38)        -58.232          estimate D2E/DX2                !
 ! D82   D(34,13,15,3)         177.0831         estimate D2E/DX2                !
 ! D83   D(34,13,15,37)        -60.7282         estimate D2E/DX2                !
 ! D84   D(34,13,15,38)         59.4109         estimate D2E/DX2                !
 ! D85   D(4,16,17,9)         -164.5954         estimate D2E/DX2                !
 ! D86   D(4,16,17,20)          16.2014         estimate D2E/DX2                !
 ! D87   D(8,16,17,9)           16.3781         estimate D2E/DX2                !
 ! D88   D(8,16,17,20)        -162.8251         estimate D2E/DX2                !
 ! D89   D(9,17,20,5)         -178.6694         estimate D2E/DX2                !
 ! D90   D(9,17,20,22)           0.4906         estimate D2E/DX2                !
 ! D91   D(16,17,20,5)           0.5001         estimate D2E/DX2                !
 ! D92   D(16,17,20,22)        179.6602         estimate D2E/DX2                !
 ! D93   D(9,19,21,22)          -0.3597         estimate D2E/DX2                !
 ! D94   D(9,19,21,23)         179.8358         estimate D2E/DX2                !
 ! D95   D(42,19,21,22)        179.1943         estimate D2E/DX2                !
 ! D96   D(42,19,21,23)         -0.6102         estimate D2E/DX2                !
 ! D97   D(5,20,22,6)           -0.3966         estimate D2E/DX2                !
 ! D98   D(5,20,22,21)         179.6823         estimate D2E/DX2                !
 ! D99   D(17,20,22,6)        -179.6157         estimate D2E/DX2                !
 ! D100  D(17,20,22,21)          0.4632         estimate D2E/DX2                !
 ! D101  D(19,21,22,6)         179.5476         estimate D2E/DX2                !
 ! D102  D(19,21,22,20)         -0.5317         estimate D2E/DX2                !
 ! D103  D(23,21,22,6)          -0.6587         estimate D2E/DX2                !
 ! D104  D(23,21,22,20)        179.262          estimate D2E/DX2                !
 ! D105  D(19,21,23,7)         -30.0487         estimate D2E/DX2                !
 ! D106  D(19,21,23,10)        149.9952         estimate D2E/DX2                !
 ! D107  D(22,21,23,7)         150.1597         estimate D2E/DX2                !
 ! D108  D(22,21,23,10)        -29.7964         estimate D2E/DX2                !
 ! D109  D(10,24,25,26)        -75.4467         estimate D2E/DX2                !
 ! D110  D(10,24,25,27)        104.5482         estimate D2E/DX2                !
 ! D111  D(45,24,25,26)         44.4529         estimate D2E/DX2                !
 ! D112  D(45,24,25,27)       -135.5522         estimate D2E/DX2                !
 ! D113  D(46,24,25,26)        162.6926         estimate D2E/DX2                !
 ! D114  D(46,24,25,27)        -17.3125         estimate D2E/DX2                !
 ! D115  D(24,25,26,1)           0.026          estimate D2E/DX2                !
 ! D116  D(24,25,26,28)       -179.9923         estimate D2E/DX2                !
 ! D117  D(27,25,26,1)        -179.969          estimate D2E/DX2                !
 ! D118  D(27,25,26,28)          0.0128         estimate D2E/DX2                !
 ! D119  D(24,25,27,29)        179.9829         estimate D2E/DX2                !
 ! D120  D(24,25,27,47)         -0.1057         estimate D2E/DX2                !
 ! D121  D(26,25,27,29)         -0.0221         estimate D2E/DX2                !
 ! D122  D(26,25,27,47)        179.8893         estimate D2E/DX2                !
 ! D123  D(1,26,28,30)         179.9877         estimate D2E/DX2                !
 ! D124  D(1,26,28,48)          -0.0079         estimate D2E/DX2                !
 ! D125  D(25,26,28,30)          0.0058         estimate D2E/DX2                !
 ! D126  D(25,26,28,48)       -179.9898         estimate D2E/DX2                !
 ! D127  D(25,27,29,30)          0.013          estimate D2E/DX2                !
 ! D128  D(25,27,29,49)        179.9813         estimate D2E/DX2                !
 ! D129  D(47,27,29,30)       -179.8999         estimate D2E/DX2                !
 ! D130  D(47,27,29,49)          0.0685         estimate D2E/DX2                !
 ! D131  D(26,28,30,2)        -179.9858         estimate D2E/DX2                !
 ! D132  D(26,28,30,29)         -0.0149         estimate D2E/DX2                !
 ! D133  D(48,28,30,2)           0.0097         estimate D2E/DX2                !
 ! D134  D(48,28,30,29)        179.9806         estimate D2E/DX2                !
 ! D135  D(27,29,30,2)         179.9765         estimate D2E/DX2                !
 ! D136  D(27,29,30,28)          0.0056         estimate D2E/DX2                !
 ! D137  D(49,29,30,2)           0.0081         estimate D2E/DX2                !
 ! D138  D(49,29,30,28)       -179.9628         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run= 294 maximum allowed number of steps= 294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -4.897400    1.795300    1.132300
      2          9           0       -7.391800    0.290200   -2.596300
      3          8           0        5.400100   -2.059400   -0.178700
      4          8           0        3.903500    2.357500    0.393600
      5          8           0        1.359700    2.871200    0.216200
      6          8           0       -1.146500    1.730900    0.486000
      7          8           0       -1.809700   -2.304900    0.387800
      8          7           0        4.632200    0.224200   -0.136000
      9          7           0        2.060800   -0.746100    0.485400
     10          7           0       -2.573800   -0.366500    1.434500
     11          6           0        4.290300   -1.179200   -0.394400
     12          6           0        5.943100    0.714200   -0.597600
     13          6           0        7.035000   -0.338600   -0.407300
     14          6           0        3.204200   -1.643900    0.562000
     15          6           0        6.566600   -1.693400   -0.903100
     16          6           0        3.655100    1.163600    0.221300
     17          6           0        2.246800    0.633800    0.365900
     18          6           0        5.858300    1.181900   -2.055800
     19          6           0        0.771800   -1.240100    0.630000
     20          6           0        1.216700    1.509300    0.358300
     21          6           0       -0.338000   -0.492000    0.640600
     22          6           0       -0.177700    0.978300    0.494200
     23          6           0       -1.631100   -1.157000    0.798400
     24          6           0       -3.925900   -0.800000    1.705400
     25          6           0       -4.850100   -0.507800    0.558600
     26          6           0       -5.292400    0.795600    0.331800
     27          6           0       -5.266200   -1.541500   -0.280400
     28          6           0       -6.151100    1.065100   -0.734000
     29          6           0       -6.125000   -1.272000   -1.346000
     30          6           0       -6.567600    0.031300   -1.572900
     31          1           0        3.953900   -1.260400   -1.435800
     32          1           0        6.209100    1.592000    0.004800
     33          1           0        7.248400   -0.417900    0.666700
     34          1           0        7.964200   -0.041600   -0.905200
     35          1           0        2.928900   -2.678100    0.316200
     36          1           0        3.580900   -1.666300    1.593700
     37          1           0        6.359700   -1.702700   -1.978500
     38          1           0        7.333800   -2.448800   -0.706200
     39          1           0        5.133200    1.995900   -2.162800
     40          1           0        6.828500    1.552300   -2.402800
     41          1           0        5.540000    0.376300   -2.725200
     42          1           0        0.738900   -2.318900    0.744400
     43          1           0        2.292300    3.094600    0.075500
     44          1           0       -2.324400    0.567500    1.745100
     45          1           0       -4.269200   -0.281300    2.607700
     46          1           0       -3.916000   -1.871800    1.935600
     47          1           0       -4.928200   -2.561300   -0.116700
     48          1           0       -6.495300    2.079700   -0.910700
     49          1           0       -6.449000   -2.076500   -1.999700
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.731788   0.000000
     3  O   11.073208  13.228685   0.000000
     4  O    8.849722  11.865793   4.698547   0.000000
     5  O    6.414679   9.547799   6.386830   2.601207   0.000000
     6  O    3.806718   7.111959   7.593825   5.089564   2.766607
     7  O    5.186503   6.840997   7.236187   7.374189   6.071783
     8  N    9.741161  12.273305   2.409631   2.315696   4.223732
     9  N    7.435976   9.996121   3.649207   3.610582   3.694438
    10  N    3.188075   6.315990   8.309718   7.103454   5.238261
    11  C    9.777131  11.978270   1.432807   3.644009   5.036565
    12  C   11.030765  13.490520   2.857128   2.800514   5.130543
    13  C   12.219086  14.605467   2.384598   4.209120   6.549855
    14  C    8.819822  11.224563   2.354412   4.065536   4.889569
    15  C   12.154718  14.199948   1.421068   5.018299   7.014286
    16  C    8.624049  11.433971   3.686835   1.231579   2.860906
    17  C    7.278464  10.089366   4.182489   2.390934   2.411496
    18  C   11.235004  13.291065   3.773523   3.347064   5.315366
    19  C    6.450255   8.910398   4.769320   4.775579   4.173685
    20  C    6.169529   9.182709   5.524928   2.817727   1.376740
    21  C    5.124611   7.800350   6.004481   5.115758   3.791229
    22  C    4.832207   7.878319   6.386883   4.309119   2.454374
    23  C    4.415459   6.841348   7.155894   6.568666   5.050766
    24  C    2.829812   5.630775   9.597406   8.543426   6.605527
    25  C    2.373950   4.129217  10.393155   9.212094   7.077888
    26  C    1.340233   3.638225  11.078862   9.327804   6.969355
    27  C    3.642248   3.638227  10.679350   9.986985   7.976283
    28  C    2.363902   2.368115  11.979194  10.199841   7.783122
    29  C    4.130049   2.368227  11.610793  10.806030   8.696396
    30  C    3.635845   1.339284  12.228682  10.905149   8.608600
    31  H    9.709683  11.509823   2.076101   4.054435   5.150640
    32  H   11.165435  13.908447   3.744446   2.460274   5.019733
    33  H   12.354574  15.016126   2.612554   4.354972   6.760023
    34  H   13.150907  15.452399   3.342743   4.892019   7.304886
    35  H    9.051425  11.127008   2.595100   5.129630   5.767766
    36  H    9.169359  11.907314   2.570101   4.211327   5.236425
    37  H   12.191611  13.908885   2.070591   5.305186   7.123010
    38  H   13.076495  15.096950   2.041834   6.006416   8.052521
    39  H   10.559870  12.648042   4.522538   2.859737   4.545888
    40  H   12.249600  14.277509   4.475637   4.125994   6.205355
    41  H   11.217539  12.932729   3.526594   4.041064   5.687818
    42  H    6.988919   9.169295   4.758806   5.657426   5.253715
    43  H    7.382194  10.430003   6.023849   1.800130   0.969251
    44  H    2.916050   6.678562   8.382691   6.619471   4.606209
    45  H    2.623682   6.095807  10.218661   8.868964   6.880555
    46  H    3.880214   6.106844   9.554851   9.022711   7.299685
    47  H    4.532208   4.510964  10.340674  10.121953   8.316283
    48  H    2.609218   2.616729  12.616200  10.483960   7.974798
    49  H    5.216102   2.616500  11.988224  11.513579   9.506090
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.091107   0.000000
     8  N    6.004199   6.940374   0.000000
     9  N    4.052444   4.173746   2.817751   0.000000
    10  N    2.708491   2.331700   7.398772   4.745988   0.000000
    11  C    6.229172   6.252123   1.467378   2.435630   7.149911
    12  C    7.243638   8.378060   1.473646   4.286912   8.822411
    13  C    8.486328   9.095451   2.482699   5.070073   9.783764
    14  C    5.506691   5.060283   2.452791   1.455773   5.981496
    15  C    8.552622   8.497221   2.829759   4.809110   9.527431
    16  C    4.842237   6.474740   1.401735   2.501699   6.527806
    17  C    3.568268   5.009155   2.471803   1.397498   5.037925
    18  C    7.471905   8.770814   2.471061   4.959424   9.256352
    19  C    3.539414   2.802963   4.199240   1.387972   3.550132
    20  C    2.377000   4.869095   3.682588   2.411532   4.364026
    21  C    2.370413   2.348705   5.081234   2.417208   2.375885
    22  C    1.226804   3.667990   4.909273   2.825688   2.904126
    23  C    2.944893   1.232138   6.481492   3.727859   1.384990
    24  C    3.951893   2.911889   8.813672   6.109982   1.445505
    25  C    4.328245   3.535926   9.535843   6.915395   2.443094
    26  C    4.252887   4.663200   9.952036   7.514651   3.155505
    27  C    5.316756   3.602314  10.055688   7.409726   3.401547
    28  C    5.194007   5.609197  10.832556   8.497216   4.421419
    29  C    6.095826   4.763902  10.927949   8.404637   4.600232
    30  C    6.042850   5.651530  11.293246   8.904507   5.015290
    31  H    6.217336   6.134785   2.086530   2.745786   7.186692
    32  H    7.372632   8.923770   2.092203   4.786030   9.111482
    33  H    8.667430   9.256767   2.810893   5.201132   9.852298
    34  H    9.385204  10.115508   3.429948   6.105753  10.799500
    35  H    6.006413   4.753813   3.395447   2.124818   6.072380
    36  H    5.925899   5.560627   2.769672   2.094230   6.292468
    37  H    8.614314   8.526495   3.176792   5.046427   9.656160
    38  H    9.529256   9.209839   3.843007   5.667771  10.347904
    39  H    6.820630   8.556068   2.738218   4.896036   8.827194
    40  H    8.483967   9.863262   3.424320   6.029536  10.334888
    41  H    7.540294   8.420077   2.747943   4.865446   9.148148
    42  H    4.474638   2.573465   4.732890   2.070797   3.906672
    43  H    3.722034   6.788117   3.709321   3.869443   6.124135
    44  H    2.079971   3.218363   7.214615   4.747880   1.015396
    45  H    4.278062   3.882274   9.328362   6.692466   2.063501
    46  H    4.769792   2.649483   9.041928   6.252393   2.078107
    47  H    5.752172   3.169433   9.957943   7.245937   3.573033
    48  H    5.539142   6.547188  11.307710   9.118174   5.182858
    49  H    6.985092   5.222588  11.469943   8.964507   5.452981
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.521508   0.000000
    13  C    2.870567   1.528675   0.000000
    14  C    1.519954   3.795640   4.161536   0.000000
    15  C    2.388455   2.505718   1.516806   3.668065   0.000000
    16  C    2.504252   2.471336   3.751729   2.863816   4.231259
    17  C    2.835651   3.820658   4.946742   2.478505   5.068224
    18  C    3.285372   1.533715   2.532606   4.677849   3.177697
    19  C    3.665098   5.662917   6.412205   2.466627   6.011288
    20  C    4.152301   4.887206   6.152519   3.732870   6.361592
    21  C    4.792142   6.514620   7.448675   3.725618   7.176341
    22  C    5.040579   6.223019   7.387149   4.279927   7.387558
    23  C    6.040384   7.925826   8.787763   4.865499   8.389584
    24  C    8.488751  10.246647  11.172185   7.270341  10.848732
    25  C    9.214440  10.923518  11.925485   8.134032  11.570793
    26  C    9.810981  11.274168  12.401511   8.842871  12.180147
    27  C    9.564045  11.438409  12.360526   8.512802  11.850147
    28  C   10.685272  12.100058  13.264627   9.825474  13.014523
    29  C   10.459093  12.253331  13.226413   9.529572  12.706315
    30  C   10.988547  12.567226  13.657459  10.141606  13.263877
    31  H    1.097393   2.925498   3.376493   2.168024   2.701381
    32  H    3.394216   1.097349   2.139896   4.450949   3.427235
    33  H    3.233553   2.141007   1.097863   4.227244   2.134484
    34  H    3.879767   2.179609   1.095229   5.232365   2.163731
    35  H    2.145941   4.629053   4.780875   1.098079   3.960958
    36  H    2.166346   4.006066   4.206851   1.098549   3.892191
    37  H    2.658165   2.814577   2.187571   4.051516   1.095162
    38  H    3.312400   3.456936   2.152107   4.394291   1.094529
    39  H    3.730815   2.179115   3.485472   4.939000   4.153603
    40  H    4.235236   2.178323   2.756840   5.669328   3.585005
    41  H    3.068218   2.191654   2.849345   4.510305   2.942382
    42  H    3.899772   6.171252   6.699916   2.562538   6.088316
    43  H    4.741116   4.409956   5.874790   4.849910   6.492476
    44  H    7.168171   8.594261   9.646357   6.070868   9.548535
    45  H    9.115035  10.749700  11.699506   7.867228  11.477557
    46  H    8.558736  10.502683  11.303286   7.255065  10.861627
    47  H    9.325667  11.364213  12.171401   8.212076  11.554311
    48  H   11.279014  12.517045  13.753931  10.493538  13.595940
    49  H   10.895628  12.779594  13.688473   9.996685  13.067331
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.511591   0.000000
    18  C    3.168534   4.382691   0.000000
    19  C    3.776007   2.399349   6.241161   0.000000
    20  C    2.466591   1.351911   5.242091   2.798385   0.000000
    21  C    4.343003   2.832680   6.961799   1.338440   2.549899
    22  C    3.846968   2.452212   6.555704   2.416876   1.498259
    23  C    5.801908   4.293266   8.349133   2.410227   3.925915
    24  C    7.970561   6.477057  10.667948   4.839273   5.796023
    25  C    8.674432   7.190714  11.151682   5.669843   6.396474
    26  C    8.955746   7.541013  11.409994   6.403711   6.548164
    27  C    9.335891   7.848236  11.589800   6.113683   7.193282
    28  C    9.853114   8.480597  12.082487   7.423004   7.461562
    29  C   10.199948   8.754982  12.252547   7.174360   8.033731
    30  C   10.440539   9.045198  12.488397   7.767626   8.155326
    31  H    2.951447   3.122228   3.158476   3.793903   4.287458
    32  H    2.598714   4.092476   2.130097   6.162459   5.005583
    33  H    3.951117   5.119820   3.450180   6.528683   6.339607
    34  H    4.614093   5.895806   2.693631   7.451433   7.037789
    35  H    3.910886   3.381776   5.395124   2.611397   4.524126
    36  H    3.146001   2.928784   5.159229   3.000234   4.147299
    37  H    4.513276   5.279336   2.928873   6.184084   6.498310
    38  H    5.238561   6.043955   4.144937   6.804868   7.363330
    39  H    2.925993   4.071971   1.095361   6.106819   4.683129
    40  H    4.136116   5.431511   1.094940   7.326595   6.254424
    41  H    3.585324   4.523977   1.094716   6.050277   5.429787
    42  H    4.572271   3.336984   6.804776   1.085348   3.877174
    43  H    2.367962   2.478294   4.573534   4.626988   1.936509
    44  H    6.199332   4.775192   9.043280   3.754640   3.917855
    45  H    8.401022   6.951355  11.245241   5.499298   6.193638
    46  H    8.335108   6.835356  10.990600   4.907046   6.345417
    47  H    9.362807   7.869065  11.581029   5.898570   7.386150
    48  H   10.254330   8.952354  12.439000   8.136681   7.836495
    49  H   10.840845   9.410565  12.731455   7.730125   8.785276
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.486241   0.000000
    23  C    1.462612   2.600849   0.000000
    24  C    3.755222   4.321847   2.493232   0.000000
    25  C    4.512873   4.903464   3.292556   1.501558   0.000000
    26  C    5.128289   5.120538   4.175581   2.509988   1.394962
    27  C    5.122192   5.730814   3.811247   2.507913   1.394846
    28  C    6.173023   6.098977   5.264635   3.792201   2.416077
    29  C    6.168010   6.619710   4.980644   3.790761   2.415962
    30  C    6.631843   6.782369   5.603941   4.291490   2.789933
    31  H    4.829315   5.080039   6.016192   8.495314   9.058391
    32  H    6.900132   6.434855   8.345989  10.551395  11.270393
    33  H    7.586807   7.558180   8.911180  11.228975  12.099317
    34  H    8.456884   8.324005   9.808983  12.196921  12.906058
    35  H    3.944224   4.801240   4.831135   7.241921   8.079715
    36  H    4.200614   4.725451   5.296870   7.557447   8.572941
    37  H    7.292782   7.485961   8.477137  10.962644  11.555271
    38  H    8.031155   8.343177   9.181612  11.632506  12.402202
    39  H    6.631947   6.025016   8.029025  10.239498  10.646164
    40  H    8.049855   7.603218   9.442077  11.750223  12.223077
    41  H    6.828868   6.589312   8.135812  10.517469  10.932482
    42  H    2.123217   3.431368   2.640043   4.999094   5.878055
    43  H    4.483471   3.279472   5.830245   7.516016   8.014022
    44  H    2.507637   2.518299   2.085859   2.106285   2.990520
    45  H    4.400933   4.774290   3.316623   1.095924   2.141859
    46  H    4.047587   4.916868   2.650459   1.096287   2.151550
    47  H    5.091703   5.955604   3.698694   2.725221   2.163098
    48  H    6.850731   6.564975   6.087503   4.662453   3.400100
    49  H    6.842963   7.408140   5.646858   4.660821   3.400323
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.416094   0.000000
    28  C    1.394964   2.789832   0.000000
    29  C    2.789840   1.394873   2.416043   0.000000
    30  C    2.416231   2.416174   1.394980   1.394980   0.000000
    31  H    9.635643   9.296462  10.392858  10.079307  10.601380
    32  H   11.533676  11.898852  12.393466  12.734095  12.967998
    33  H   12.603825  12.600583  13.553887  13.550951  14.003551
    34  H   13.340484  13.329800  14.159654  14.149691  14.547314
    35  H    8.925055   8.295026   9.877290   9.311989  10.054504
    36  H    9.294557   9.044280  10.372587  10.148980  10.765744
    37  H   12.138798  11.750365  12.873601  12.508129  13.049381
    38  H   13.077634  12.639798  13.935236  13.525291  14.147473
    39  H   10.786885  11.144692  11.412418  11.751315  11.879241
    40  H   12.448568  12.663252  13.095506  13.299874  13.507689
    41  H   11.263301  11.244063  11.879442  11.861337  12.167202
    42  H    6.800509   6.141318   7.817239   7.251131   8.017372
    43  H    7.929613   8.874177   8.721535   9.588472   9.518343
    44  H    3.295219   4.147857   4.586630   5.232898   5.413075
    45  H    2.717788   3.305032   4.064640   4.478529   4.780981
    46  H    3.403186   2.615873   4.554977   4.001042   4.791904
    47  H    3.406255   1.086754   3.876509   2.146114   3.395545
    48  H    2.153993   3.875700   1.085868   3.400074   2.153991
    49  H    3.875897   2.154352   3.400058   1.086057   2.153844
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911194   0.000000
    33  H    3.998005   2.357531   0.000000
    34  H    4.224869   2.564591   1.767722   0.000000
    35  H    2.475884   5.393555   4.887682   5.813536   0.000000
    36  H    3.079246   4.477562   3.983515   5.300705   1.755235
    37  H    2.505599   3.848533   3.072065   2.546693   4.241160
    38  H    3.656273   4.254237   2.452897   2.496321   4.527806
    39  H    3.538752   2.453403   4.278618   3.707766   5.731549
    40  H    4.136387   2.486317   3.671489   2.464374   6.363657
    41  H    2.618597   3.062437   3.879996   3.060030   5.039575
    42  H    4.026154   6.765001   6.781846   7.753208   2.260195
    43  H    4.900099   4.195727   6.103286   6.554996   5.812681
    44  H    7.271616   8.769200   9.683618  10.641916   6.338204
    45  H    9.215634  10.958062  11.680807  12.730043   7.925167
    46  H    8.583442  10.873985  11.329950  12.351475   7.079918
    47  H    9.073261  11.887141  12.388602  13.159962   7.869883
    48  H   10.982613  12.746677  14.057578  14.614277  10.628146
    49  H   10.450088  13.330544  14.052737  14.597229   9.678343
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.525889   0.000000
    38  H    4.470582   1.767564   0.000000
    39  H    5.471073   3.901014   5.169108   0.000000
    40  H    6.072751   3.315845   4.375224   1.768735   0.000000
    41  H    5.163641   2.356207   3.908359   1.762068   1.774021
    42  H    3.037130   6.275929   6.753800   6.810226   7.872375
    43  H    5.160580   6.616400   7.533728   3.779926   5.394235
    44  H    6.315485   9.717644  10.410944   8.539778  10.097053
    45  H    8.035577  11.663067  12.260082  10.786493  12.313657
    46  H    7.507505  10.997217  11.570222  10.660394  12.082651
    47  H    8.725324  11.472584  12.276678  11.233271  12.663647
    48  H   11.037859  13.442387  14.553114  11.696016  13.417457
    49  H   10.662067  12.814171  13.848369  12.278371  13.770355
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.507902   0.000000
    43  H    5.077463   5.671548   0.000000
    44  H    9.048145   4.326258   5.521568   0.000000
    45  H   11.184483   5.718808   7.801411   2.290587   0.000000
    46  H   10.779283   4.825655   8.165053   2.918847   1.762430
    47  H   11.181099   5.737271   9.173972   4.476099   3.613175
    48  H   12.289932   8.626743   8.900816   5.170728   4.786333
    49  H   12.258821   7.697711  10.366150   6.166570   5.403925
                   46         47         48         49
    46  H    0.000000
    47  H    2.389957   0.000000
    48  H    5.510768   4.962370   0.000000
    49  H    4.684504   2.468512   4.296750   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.005969    1.753753   -1.139278
      2          9           0        7.469810    0.266047    2.616522
      3          8           0       -5.316327   -2.046902    0.133969
      4          8           0       -3.796984    2.359131   -0.461689
      5          8           0       -1.252178    2.863262   -0.271706
      6          8           0        1.250748    1.710257   -0.516764
      7          8           0        1.895836   -2.327492   -0.384079
      8          7           0       -4.538296    0.233007    0.079142
      9          7           0       -1.967176   -0.752925   -0.518350
     10          7           0        2.675029   -0.400296   -1.440298
     11          6           0       -4.204139   -1.169862    0.350242
     12          6           0       -5.850005    0.732064    0.528582
     13          6           0       -6.945203   -0.317455    0.339115
     14          6           0       -3.113933   -1.646376   -0.595615
     15          6           0       -6.485866   -1.670484    0.848057
     16          6           0       -3.554864    1.165508   -0.278857
     17          6           0       -2.147969    0.628616   -0.410385
     18          6           0       -5.772559    1.210338    1.983758
     19          6           0       -0.679422   -1.253507   -0.650917
     20          6           0       -1.114161    1.499734   -0.402682
     21          6           0        0.433649   -0.510263   -0.659944
     22          6           0        0.278774    0.961768   -0.525591
     23          6           0        1.724848   -1.181955   -0.804404
     24          6           0        4.026955   -0.841599   -1.699204
     25          6           0        4.945018   -0.544749   -0.548675
     26          6           0        5.391485    0.758414   -0.328783
     27          6           0        5.351239   -1.573888    0.300709
     28          6           0        6.244473    1.032237    0.740497
     29          6           0        6.204328   -1.300067    1.369789
     30          6           0        6.651095    0.002995    1.589784
     31          1           0       -3.874796   -1.244676    1.394373
     32          1           0       -6.108326    1.606444   -0.082077
     33          1           0       -7.152035   -0.403907   -0.735618
     34          1           0       -7.876292   -0.012751    0.828764
     35          1           0       -2.844696   -2.679868   -0.340308
     36          1           0       -3.484086   -1.674913   -1.629531
     37          1           0       -6.285927   -1.672590    1.924811
     38          1           0       -7.255045   -2.424053    0.651863
     39          1           0       -5.044647    2.022009    2.089346
     40          1           0       -6.743358    1.587481    2.321700
     41          1           0       -5.462058    0.408434    2.661212
     42          1           0       -0.650455   -2.333267   -0.757025
     43          1           0       -2.184688    3.091701   -0.138710
     44          1           0        2.431674    0.532403   -1.759484
     45          1           0        4.378290   -0.331165   -2.603123
     46          1           0        4.013898   -1.915046   -1.921435
     47          1           0        5.009890   -2.593434    0.142466
     48          1           0        6.591916    2.046653    0.911819
     49          1           0        6.520635   -2.101013    2.031572
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3946863      0.0569626      0.0544706
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1610.2228970709 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Simple Huckel Guess.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state of the initial guess is 1-A.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.294318830879     A.U. after   17 cycles
             Convg  =    0.4301D-08             -V/T =  0.9992

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.83699  -1.83549  -1.57062  -1.51781  -1.48011
 Alpha  occ. eigenvalues --   -1.45879  -1.44325  -1.43054  -1.39610  -1.34560
 Alpha  occ. eigenvalues --   -1.31546  -1.30171  -1.21655  -1.19839  -1.16752
 Alpha  occ. eigenvalues --   -1.14956  -1.11379  -1.08144  -1.01379  -0.96945
 Alpha  occ. eigenvalues --   -0.94538  -0.92581  -0.89676  -0.88200  -0.84886
 Alpha  occ. eigenvalues --   -0.82354  -0.79431  -0.75942  -0.73827  -0.73225
 Alpha  occ. eigenvalues --   -0.69753  -0.69643  -0.68666  -0.66493  -0.65250
 Alpha  occ. eigenvalues --   -0.64622  -0.63201  -0.62875  -0.62433  -0.62232
 Alpha  occ. eigenvalues --   -0.61245  -0.61197  -0.60342  -0.60235  -0.59770
 Alpha  occ. eigenvalues --   -0.58890  -0.58571  -0.57793  -0.57297  -0.56889
 Alpha  occ. eigenvalues --   -0.56075  -0.55268  -0.54698  -0.54482  -0.53524
 Alpha  occ. eigenvalues --   -0.53169  -0.51749  -0.51496  -0.51272  -0.50802
 Alpha  occ. eigenvalues --   -0.49764  -0.48898  -0.47870  -0.47314  -0.47117
 Alpha  occ. eigenvalues --   -0.47047  -0.46272  -0.45478  -0.44824  -0.43856
 Alpha  occ. eigenvalues --   -0.42884  -0.41206  -0.39981  -0.39129  -0.38350
 Alpha  occ. eigenvalues --   -0.36622  -0.36098  -0.34565  -0.33232
 Alpha virt. eigenvalues --   -0.02490  -0.01006   0.00143   0.00599   0.01890
 Alpha virt. eigenvalues --    0.02597   0.03912   0.05835   0.06985   0.07462
 Alpha virt. eigenvalues --    0.07960   0.08434   0.08852   0.09260   0.09851
 Alpha virt. eigenvalues --    0.10661   0.11033   0.11244   0.11512   0.11556
 Alpha virt. eigenvalues --    0.12112   0.12363   0.12627   0.12947   0.13069
 Alpha virt. eigenvalues --    0.13153   0.13413   0.13496   0.13795   0.13851
 Alpha virt. eigenvalues --    0.14249   0.14313   0.14353   0.14758   0.15010
 Alpha virt. eigenvalues --    0.15237   0.15338   0.15603   0.15913   0.16023
 Alpha virt. eigenvalues --    0.16215   0.16889   0.17090   0.17181   0.18026
 Alpha virt. eigenvalues --    0.18230   0.18248   0.18737   0.18860   0.19087
 Alpha virt. eigenvalues --    0.19171   0.19437   0.19628   0.19991   0.21803
 Alpha virt. eigenvalues --    0.21846   0.22933   0.23472   0.24009   0.26520
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  F    7.093067   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   7.097782   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   6.268412   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   6.355469   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   6.222277   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   6.284811
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    6.378198   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   5.368076   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   5.192825   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   5.384590   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   3.835129   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.966562
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    4.199011   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.019973   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   4.016399   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   3.623294   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   4.140001   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   4.236900
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    3.907269   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   3.949962   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   4.312289   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   3.695248   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   3.605265   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.967618
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             25         26         27         28         29         30
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    4.158713   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   3.855265   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   4.053632   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   4.219230   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   4.193433   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.870938
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             31         32         33         34         35         36
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.904676   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.875399   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.894406   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.893701   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.873355   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.883707
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             37         38         39         40         41         42
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.922658   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.884145   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.908862   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.911799   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.926871   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.830690
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             43         44         45         46         47         48
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.740936   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.739518   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.905217   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.895966   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.845724   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.839997
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             49
     1  F    0.000000
     2  F    0.000000
     3  O    0.000000
     4  O    0.000000
     5  O    0.000000
     6  O    0.000000
     7  O    0.000000
     8  N    0.000000
     9  N    0.000000
    10  N    0.000000
    11  C    0.000000
    12  C    0.000000
    13  C    0.000000
    14  C    0.000000
    15  C    0.000000
    16  C    0.000000
    17  C    0.000000
    18  C    0.000000
    19  C    0.000000
    20  C    0.000000
    21  C    0.000000
    22  C    0.000000
    23  C    0.000000
    24  C    0.000000
    25  C    0.000000
    26  C    0.000000
    27  C    0.000000
    28  C    0.000000
    29  C    0.000000
    30  C    0.000000
    31  H    0.000000
    32  H    0.000000
    33  H    0.000000
    34  H    0.000000
    35  H    0.000000
    36  H    0.000000
    37  H    0.000000
    38  H    0.000000
    39  H    0.000000
    40  H    0.000000
    41  H    0.000000
    42  H    0.000000
    43  H    0.000000
    44  H    0.000000
    45  H    0.000000
    46  H    0.000000
    47  H    0.000000
    48  H    0.000000
    49  H    0.850734
 Mulliken atomic charges:
              1
     1  F   -0.093067
     2  F   -0.097782
     3  O   -0.268412
     4  O   -0.355469
     5  O   -0.222277
     6  O   -0.284811
     7  O   -0.378198
     8  N   -0.368076
     9  N   -0.192825
    10  N   -0.384590
    11  C    0.164871
    12  C    0.033438
    13  C   -0.199011
    14  C   -0.019973
    15  C   -0.016399
    16  C    0.376706
    17  C   -0.140001
    18  C   -0.236900
    19  C    0.092731
    20  C    0.050038
    21  C   -0.312289
    22  C    0.304752
    23  C    0.394735
    24  C    0.032382
    25  C   -0.158713
    26  C    0.144735
    27  C   -0.053632
    28  C   -0.219230
    29  C   -0.193433
    30  C    0.129062
    31  H    0.095324
    32  H    0.124601
    33  H    0.105594
    34  H    0.106299
    35  H    0.126645
    36  H    0.116293
    37  H    0.077342
    38  H    0.115855
    39  H    0.091138
    40  H    0.088201
    41  H    0.073129
    42  H    0.169310
    43  H    0.259064
    44  H    0.260482
    45  H    0.094783
    46  H    0.104034
    47  H    0.154276
    48  H    0.160003
    49  H    0.149266
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  F   -0.093067
     2  F   -0.097782
     3  O   -0.268412
     4  O   -0.355469
     5  O    0.036787
     6  O   -0.284811
     7  O   -0.378198
     8  N   -0.368076
     9  N   -0.192825
    10  N   -0.124108
    11  C    0.260195
    12  C    0.158038
    13  C    0.012883
    14  C    0.222965
    15  C    0.176798
    16  C    0.376706
    17  C   -0.140001
    18  C    0.015568
    19  C    0.262041
    20  C    0.050038
    21  C   -0.312289
    22  C    0.304752
    23  C    0.394735
    24  C    0.231199
    25  C   -0.158713
    26  C    0.144735
    27  C    0.100644
    28  C   -0.059227
    29  C   -0.044167
    30  C    0.129062
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -7.0654    Y=             -3.7083    Z=              0.2235  Tot=              7.9826
 N-N= 1.610222897071D+03 E-N=-2.716445352257D+03  KE=-3.824011336401D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.005233988    0.014791864    0.011497371
      2        9          -0.012785715    0.004796405   -0.015602669
      3        8          -0.006250237   -0.011364349    0.005273218
      4        8           0.022519323    0.024309879    0.005245103
      5        8          -0.022753704   -0.023095732    0.004609075
      6        8          -0.012885974    0.024951669   -0.003133180
      7        8          -0.012578024   -0.032744468   -0.005760019
      8        7           0.010111411    0.018595066    0.001339890
      9        7          -0.021558526   -0.015436570    0.005120904
     10        7          -0.008529505   -0.008946192    0.015076637
     11        6           0.025809589    0.024141461    0.006951383
     12        6          -0.019268050   -0.014717355   -0.015197127
     13        6          -0.011600805   -0.002347377   -0.006613917
     14        6          -0.021752982    0.013225153    0.003523304
     15        6          -0.002725384    0.016356725    0.006937201
     16        6          -0.001243124   -0.059251784   -0.010265077
     17        6           0.040177557   -0.008488491    0.000617985
     18        6           0.003304889   -0.004599307    0.007465127
     19        6           0.056805523   -0.014386964   -0.002799150
     20        6          -0.023978063    0.019090894   -0.002273093
     21        6           0.015574042    0.052137376   -0.004970581
     22        6           0.002104807   -0.008807476   -0.000352554
     23        6          -0.017539715    0.043426154    0.012694875
     24        6           0.020016006    0.009376574   -0.021702351
     25        6           0.004334606   -0.021402236    0.008218055
     26        6          -0.002985232    0.000134111   -0.005567518
     27        6          -0.007540495    0.011361211   -0.006068600
     28        6          -0.004392334    0.009780853   -0.002069402
     29        6           0.008078873   -0.012488971    0.008044988
     30        6           0.004630407   -0.000904157    0.005452634
     31        1          -0.004467669   -0.004103089   -0.023716137
     32        1           0.003250842    0.017593765    0.014589576
     33        1           0.004392275   -0.001733278    0.017724337
     34        1           0.011064785    0.006203628   -0.010217802
     35        1          -0.008950268   -0.016430141   -0.007875146
     36        1           0.008115720    0.001893304    0.020082293
     37        1          -0.005013254    0.002892455   -0.018825316
     38        1           0.007932537   -0.017078927    0.008972325
     39        1          -0.010951898    0.013016663    0.001311376
     40        1           0.015167238    0.004085298   -0.001654316
     41        1          -0.003402643   -0.014008589   -0.008519877
     42        1          -0.003687768   -0.019190228    0.001038949
     43        1          -0.005626907    0.008144517   -0.002164154
     44        1          -0.006047325   -0.013726044   -0.007965561
     45        1          -0.008337395    0.013064760    0.016551974
     46        1          -0.000310355   -0.022213716    0.000492306
     47        1           0.004787027   -0.008901439    0.002579271
     48        1          -0.003175533    0.010225459   -0.001762313
     49        1          -0.003072561   -0.007228362   -0.006334294
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.059251784 RMS     0.015186994

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.051488303 RMS     0.008945897
 Search for a local minimum.
 Step number   1 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
     Eigenvalues ---    0.00320   0.00679   0.00745   0.00903   0.00914
     Eigenvalues ---    0.01090   0.01090   0.01106   0.01161   0.01261
     Eigenvalues ---    0.01405   0.01408   0.01537   0.01592   0.01615
     Eigenvalues ---    0.01630   0.01677   0.01736   0.01805   0.01999
     Eigenvalues ---    0.02155   0.02155   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02159   0.02277
     Eigenvalues ---    0.02460   0.02684   0.03223   0.03810   0.04189
     Eigenvalues ---    0.04691   0.04769   0.05051   0.05164   0.05370
     Eigenvalues ---    0.05391   0.05520   0.05664   0.05815   0.05876
     Eigenvalues ---    0.06132   0.06432   0.06613   0.07183   0.07592
     Eigenvalues ---    0.08011   0.08586   0.09100   0.09859   0.10012
     Eigenvalues ---    0.11333   0.11937   0.13274   0.14995   0.15214
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16465   0.16748   0.17004
     Eigenvalues ---    0.19556   0.19885   0.21978   0.22037   0.22057
     Eigenvalues ---    0.22375   0.23491   0.23557   0.24610   0.24693
     Eigenvalues ---    0.24974   0.24996   0.24999   0.25000   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.28015
     Eigenvalues ---    0.28657   0.29083   0.29242   0.30162   0.31797
     Eigenvalues ---    0.32214   0.32621   0.33289   0.33843   0.33895
     Eigenvalues ---    0.33920   0.33972   0.33977   0.34096   0.34137
     Eigenvalues ---    0.34200   0.34215   0.34215   0.34223   0.34248
     Eigenvalues ---    0.34273   0.34294   0.35190   0.35272   0.35295
     Eigenvalues ---    0.35356   0.36154   0.36264   0.38840   0.39015
     Eigenvalues ---    0.40813   0.41999   0.42253   0.42555   0.44250
     Eigenvalues ---    0.44868   0.45856   0.46463   0.46465   0.46473
     Eigenvalues ---    0.46480   0.48079   0.49145   0.50277   0.53296
     Eigenvalues ---    0.56525   0.57153   0.57366   0.90201   0.90322
     Eigenvalues ---    0.924001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.59057371D-02 EMin= 3.19963188D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.685
 Iteration  1 RMS(Cart)=  0.07182430 RMS(Int)=  0.00101626
 Iteration  2 RMS(Cart)=  0.00266863 RMS(Int)=  0.00015477
 Iteration  3 RMS(Cart)=  0.00000503 RMS(Int)=  0.00015477
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015477
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.53267   0.01944   0.00000   0.02124   0.02124   2.55391
    R2        2.53088   0.02072   0.00000   0.02256   0.02256   2.55344
    R3        2.70761  -0.00051   0.00000  -0.00109  -0.00107   2.70654
    R4        2.68543   0.00490   0.00000   0.00749   0.00752   2.69295
    R5        2.32735   0.03241   0.00000   0.02282   0.02284   2.35018
    R6        3.40175   0.01860   0.00000   0.09552   0.09560   3.49735
    R7        2.60166  -0.02413   0.00000  -0.02898  -0.02901   2.57266
    R8        1.83162   0.01056   0.00000   0.01028   0.01034   1.84196
    R9        2.31832   0.02667   0.00000   0.01843   0.01849   2.33682
   R10        3.93058   0.01170   0.00000   0.06257   0.06306   3.99364
   R11        2.32840   0.03425   0.00000   0.02451   0.02451   2.35291
   R12        2.77294  -0.00159   0.00000  -0.00715  -0.00718   2.76576
   R13        2.78479  -0.00867   0.00000  -0.01530  -0.01533   2.76946
   R14        2.64889  -0.01659   0.00000  -0.02334  -0.02334   2.62556
   R15        2.75101  -0.00760   0.00000  -0.01265  -0.01268   2.73833
   R16        2.64089   0.00295   0.00000   0.00539   0.00555   2.64644
   R17        2.62289  -0.01548   0.00000  -0.02006  -0.01998   2.60291
   R18        2.61725  -0.00949   0.00000  -0.01071  -0.01089   2.60636
   R19        2.73161  -0.00548   0.00000  -0.00846  -0.00846   2.72315
   R20        1.91882  -0.01107   0.00000  -0.01696  -0.01671   1.90211
   R21        2.87230   0.02800   0.00000   0.05486   0.05489   2.92718
   R22        2.07377   0.02418   0.00000   0.04189   0.04189   2.11566
   R23        2.88878   0.00364   0.00000   0.00770   0.00769   2.89646
   R24        2.89830   0.00064   0.00000   0.00127   0.00127   2.89957
   R25        2.07369   0.02287   0.00000   0.03962   0.03962   2.11331
   R26        2.86635   0.00441   0.00000   0.01000   0.00998   2.87633
   R27        2.07466   0.01832   0.00000   0.03178   0.03178   2.10644
   R28        2.06968   0.01571   0.00000   0.02706   0.02706   2.09674
   R29        2.07507   0.01948   0.00000   0.03382   0.03382   2.10888
   R30        2.07596   0.02160   0.00000   0.03755   0.03755   2.11351
   R31        2.06956   0.01941   0.00000   0.03341   0.03341   2.10297
   R32        2.06836   0.01896   0.00000   0.03259   0.03259   2.10095
   R33        2.85649  -0.00120   0.00000   0.00280   0.00278   2.85927
   R34        2.55474   0.03647   0.00000   0.04422   0.04421   2.59896
   R35        2.06993   0.01679   0.00000   0.02893   0.02893   2.09886
   R36        2.06914   0.01535   0.00000   0.02640   0.02640   2.09554
   R37        2.06871   0.01651   0.00000   0.02838   0.02838   2.09710
   R38        2.52929   0.05149   0.00000   0.05566   0.05561   2.58490
   R39        2.05101   0.01930   0.00000   0.03230   0.03230   2.08331
   R40        2.83130  -0.00937   0.00000  -0.01666  -0.01674   2.81456
   R41        2.80859  -0.01326   0.00000  -0.01954  -0.02002   2.78857
   R42        2.76394   0.03207   0.00000   0.05623   0.05581   2.81975
   R43        2.83753   0.00550   0.00000   0.00998   0.00998   2.84751
   R44        2.07100   0.02242   0.00000   0.03869   0.03869   2.10968
   R45        2.07168   0.02182   0.00000   0.03768   0.03768   2.10936
   R46        2.63610   0.02301   0.00000   0.03048   0.03048   2.66657
   R47        2.63588   0.00372   0.00000   0.00416   0.00415   2.64003
   R48        2.63610   0.01560   0.00000   0.02146   0.02147   2.65757
   R49        2.63593   0.00118   0.00000   0.00064   0.00063   2.63656
   R50        2.05367   0.01023   0.00000   0.01719   0.01719   2.07086
   R51        2.63613   0.01512   0.00000   0.02065   0.02066   2.65679
   R52        2.05199   0.01085   0.00000   0.01819   0.01819   2.07018
   R53        2.63613   0.01885   0.00000   0.02464   0.02464   2.66077
   R54        2.05235   0.01008   0.00000   0.01691   0.01691   2.06926
    A1        1.98324  -0.00567   0.00000  -0.01452  -0.01453   1.96871
    A2        1.92083  -0.00404   0.00000  -0.00453  -0.00463   1.91620
    A3        2.06022   0.00341   0.00000   0.00878   0.00877   2.06900
    A4        2.12166  -0.00865   0.00000  -0.02121  -0.02128   2.10038
    A5        2.06814   0.00521   0.00000   0.01277   0.01285   2.08099
    A6        2.10472  -0.00775   0.00000  -0.01567  -0.01578   2.08894
    A7        2.09953   0.00705   0.00000   0.01120   0.01122   2.11074
    A8        2.07595   0.00073   0.00000   0.00468   0.00476   2.08072
    A9        2.15505  -0.00185   0.00000  -0.00787  -0.00779   2.14727
   A10        2.09245  -0.00562   0.00000  -0.01036  -0.01092   2.08153
   A11        2.03563   0.00750   0.00000   0.01851   0.01859   2.05423
   A12        1.96119   0.00292   0.00000   0.00852   0.00861   1.96980
   A13        1.84515  -0.00348   0.00000  -0.01311  -0.01310   1.83206
   A14        1.91224  -0.00095   0.00000  -0.00645  -0.00648   1.90576
   A15        1.92633   0.00133   0.00000   0.00630   0.00623   1.93256
   A16        1.88526  -0.00054   0.00000  -0.00077  -0.00081   1.88444
   A17        1.93420   0.00073   0.00000   0.00553   0.00552   1.93972
   A18        1.94701  -0.00164   0.00000  -0.00786  -0.00786   1.93915
   A19        1.92840   0.00592   0.00000   0.02123   0.02119   1.94959
   A20        1.88563  -0.00204   0.00000  -0.00875  -0.00880   1.87683
   A21        1.94751  -0.00453   0.00000  -0.01316  -0.01305   1.93446
   A22        1.88539   0.00176   0.00000   0.00413   0.00410   1.88949
   A23        1.86648   0.00058   0.00000   0.00460   0.00459   1.87107
   A24        1.93251  -0.00176   0.00000  -0.00522  -0.00525   1.92726
   A25        1.88637   0.00171   0.00000   0.00593   0.00595   1.89233
   A26        1.94190  -0.00191   0.00000  -0.00964  -0.00963   1.93227
   A27        1.89154  -0.00077   0.00000   0.00021   0.00019   1.89173
   A28        1.93436   0.00229   0.00000   0.00434   0.00431   1.93867
   A29        1.87486   0.00052   0.00000   0.00502   0.00502   1.87989
   A30        1.91726   0.00171   0.00000   0.00857   0.00848   1.92574
   A31        1.95212  -0.00438   0.00000  -0.01428  -0.01423   1.93789
   A32        1.90850   0.00095   0.00000  -0.00352  -0.00351   1.90499
   A33        1.90313   0.00285   0.00000   0.00434   0.00437   1.90750
   A34        1.93066  -0.00357   0.00000  -0.00784  -0.00776   1.92290
   A35        1.85146   0.00234   0.00000   0.01251   0.01249   1.86394
   A36        1.89326   0.00137   0.00000   0.00782   0.00781   1.90107
   A37        1.92122   0.00100   0.00000  -0.00030  -0.00028   1.92094
   A38        1.88170  -0.00628   0.00000  -0.02809  -0.02808   1.85362
   A39        1.96806  -0.00288   0.00000  -0.01028  -0.01025   1.95781
   A40        1.91898   0.00443   0.00000   0.01700   0.01703   1.93600
   A41        1.87886   0.00217   0.00000   0.01279   0.01274   1.89160
   A42        2.14687  -0.00603   0.00000  -0.01916  -0.01910   2.12777
   A43        2.11098  -0.00644   0.00000  -0.00948  -0.00959   2.10139
   A44        2.02520   0.01248   0.00000   0.02870   0.02875   2.05395
   A45        2.06947   0.00280   0.00000   0.00432   0.00440   2.07387
   A46        2.13947  -0.00701   0.00000  -0.02068  -0.02055   2.11892
   A47        2.07416   0.00420   0.00000   0.01633   0.01611   2.09027
   A48        1.93488  -0.00242   0.00000  -0.00675  -0.00678   1.92810
   A49        1.93422  -0.00457   0.00000  -0.01598  -0.01606   1.91816
   A50        1.95308  -0.00162   0.00000  -0.00465  -0.00468   1.94840
   A51        1.87991   0.00322   0.00000   0.00925   0.00917   1.88908
   A52        1.86990   0.00331   0.00000   0.01324   0.01325   1.88315
   A53        1.88893   0.00263   0.00000   0.00663   0.00656   1.89549
   A54        2.17967  -0.00786   0.00000  -0.01395  -0.01412   2.16555
   A55        1.97458   0.00703   0.00000   0.01684   0.01691   1.99149
   A56        2.12892   0.00083   0.00000  -0.00284  -0.00277   2.12615
   A57        2.16767   0.00294   0.00000   0.01552   0.01543   2.18309
   A58        2.04499  -0.01763   0.00000  -0.04876  -0.04858   1.99641
   A59        2.07044   0.01470   0.00000   0.03337   0.03323   2.10367
   A60        2.05187   0.01397   0.00000   0.02811   0.02830   2.08017
   A61        2.07122  -0.00006   0.00000  -0.01082  -0.01001   2.06122
   A62        2.16009  -0.01391   0.00000  -0.01729  -0.01829   2.14180
   A63        2.11405   0.00482   0.00000   0.00331   0.00384   2.11790
   A64        2.12042   0.00967   0.00000   0.02808   0.02759   2.14802
   A65        2.04871  -0.01449   0.00000  -0.03140  -0.03155   2.01716
   A66        2.19707  -0.01830   0.00000  -0.04858  -0.04808   2.14899
   A67        2.11271   0.00269   0.00000  -0.00155  -0.00107   2.11165
   A68        1.97340   0.01560   0.00000   0.05015   0.04899   2.02239
   A69        1.95436   0.00791   0.00000   0.01877   0.01881   1.97318
   A70        1.88112  -0.00126   0.00000  -0.00101  -0.00095   1.88018
   A71        1.90086  -0.00192   0.00000  -0.00308  -0.00303   1.89783
   A72        1.92186  -0.00437   0.00000  -0.01458  -0.01460   1.90726
   A73        1.93497  -0.00370   0.00000  -0.01171  -0.01174   1.92324
   A74        1.86782   0.00321   0.00000   0.01169   0.01162   1.87944
   A75        2.09573   0.00104   0.00000   0.00280   0.00280   2.09853
   A76        2.09299   0.00091   0.00000   0.00250   0.00251   2.09550
   A77        2.09447  -0.00195   0.00000  -0.00530  -0.00531   2.08916
   A78        2.10180   0.00035   0.00000  -0.00017  -0.00018   2.10162
   A79        2.08709  -0.00096   0.00000  -0.00311  -0.00311   2.08398
   A80        2.09430   0.00061   0.00000   0.00328   0.00329   2.09758
   A81        2.09439   0.00524   0.00000   0.00988   0.00986   2.10425
   A82        2.10836  -0.00456   0.00000  -0.01109  -0.01109   2.09727
   A83        2.08044  -0.00068   0.00000   0.00121   0.00122   2.08166
   A84        2.09449  -0.00504   0.00000  -0.00933  -0.00931   2.08518
   A85        2.09436   0.00234   0.00000   0.00411   0.00410   2.09846
   A86        2.09433   0.00269   0.00000   0.00522   0.00521   2.09954
   A87        2.09452   0.00006   0.00000  -0.00193  -0.00194   2.09259
   A88        2.09483   0.00031   0.00000   0.00205   0.00205   2.09688
   A89        2.09383  -0.00037   0.00000  -0.00012  -0.00012   2.09372
   A90        2.09441  -0.00158   0.00000  -0.00404  -0.00404   2.09037
   A91        2.09457   0.00050   0.00000   0.00064   0.00063   2.09521
   A92        2.09420   0.00108   0.00000   0.00340   0.00341   2.09761
    D1       -0.93900   0.00187   0.00000   0.00923   0.00921  -0.92979
    D2       -3.04133   0.00082   0.00000   0.00511   0.00519  -3.03614
    D3        1.15678   0.00244   0.00000   0.00938   0.00932   1.16609
    D4        1.10876  -0.00112   0.00000  -0.00698  -0.00693   1.10184
    D5       -1.05213   0.00092   0.00000   0.00082   0.00086  -1.05127
    D6       -3.09702   0.00139   0.00000   0.00184   0.00178  -3.09524
    D7        0.05403  -0.00162   0.00000  -0.01010  -0.01024   0.04379
    D8       -3.07310  -0.00279   0.00000  -0.02074  -0.02063  -3.09373
    D9        0.71462   0.00269   0.00000   0.00863   0.00857   0.72319
   D10        2.76941   0.00107   0.00000   0.00177   0.00175   2.77116
   D11       -1.39672   0.00242   0.00000   0.01188   0.01183  -1.38489
   D12       -2.70502   0.00348   0.00000   0.01224   0.01217  -2.69285
   D13       -0.65023   0.00185   0.00000   0.00538   0.00535  -0.64488
   D14        1.46682   0.00320   0.00000   0.01549   0.01543   1.48226
   D15       -0.67073  -0.00114   0.00000  -0.00808  -0.00807  -0.67880
   D16        1.50639  -0.00383   0.00000  -0.01520  -0.01519   1.49120
   D17       -2.74052  -0.00105   0.00000  -0.00304  -0.00310  -2.74362
   D18        2.74023   0.00035   0.00000  -0.00606  -0.00609   2.73413
   D19       -1.36584  -0.00233   0.00000  -0.01318  -0.01321  -1.37905
   D20        0.67043   0.00044   0.00000  -0.00102  -0.00112   0.66931
   D21       -3.09107   0.00247   0.00000   0.00881   0.00877  -3.08230
   D22        0.03315   0.00286   0.00000   0.01244   0.01239   0.04554
   D23       -0.22874   0.00296   0.00000   0.01179   0.01172  -0.21702
   D24        2.89548   0.00335   0.00000   0.01542   0.01534   2.91081
   D25       -0.69164   0.00423   0.00000   0.01244   0.01237  -0.67926
   D26       -2.80747   0.00236   0.00000   0.01054   0.01055  -2.79692
   D27        1.43021   0.00150   0.00000   0.00592   0.00588   1.43608
   D28        2.53377   0.00362   0.00000   0.00936   0.00930   2.54307
   D29        0.41794   0.00175   0.00000   0.00747   0.00747   0.42541
   D30       -1.62757   0.00089   0.00000   0.00285   0.00280  -1.62477
   D31        0.07324   0.00196   0.00000   0.00795   0.00778   0.08102
   D32       -3.08281   0.00127   0.00000   0.00558   0.00542  -3.07739
   D33        3.13213   0.00286   0.00000   0.01131   0.01113  -3.13992
   D34       -0.02392   0.00217   0.00000   0.00894   0.00877  -0.01514
   D35        3.08219  -0.00041   0.00000   0.00060   0.00054   3.08272
   D36       -0.05223  -0.00111   0.00000  -0.00723  -0.00731  -0.05953
   D37        0.02304  -0.00059   0.00000  -0.00145  -0.00154   0.02150
   D38       -3.11137  -0.00129   0.00000  -0.00928  -0.00939  -3.12076
   D39        0.00002   0.00049   0.00000  -0.00518  -0.00475  -0.00473
   D40        3.14080   0.00167   0.00000   0.01516   0.01513  -3.12726
   D41        3.13052   0.00434   0.00000   0.02602   0.02625  -3.12642
   D42       -0.01189   0.00552   0.00000   0.04635   0.04612   0.03424
   D43       -1.53565   0.00087   0.00000   0.00647   0.00661  -1.52904
   D44        2.63122   0.00224   0.00000   0.01364   0.01376   2.64499
   D45        0.61066   0.00013   0.00000   0.00201   0.00216   0.61281
   D46        1.61670  -0.00278   0.00000  -0.02362  -0.02375   1.59295
   D47       -0.49961  -0.00142   0.00000  -0.01645  -0.01660  -0.51622
   D48       -2.52018  -0.00353   0.00000  -0.02808  -0.02821  -2.54839
   D49        3.07095   0.00294   0.00000   0.00274   0.00270   3.07366
   D50       -1.06724   0.00047   0.00000  -0.00666  -0.00667  -1.07391
   D51        0.96242   0.00294   0.00000   0.00658   0.00659   0.96901
   D52        0.94601   0.00080   0.00000  -0.00306  -0.00311   0.94290
   D53        3.09100  -0.00168   0.00000  -0.01245  -0.01248   3.07852
   D54       -1.16252   0.00080   0.00000   0.00078   0.00077  -1.16175
   D55       -1.14170   0.00015   0.00000  -0.00973  -0.00978  -1.15148
   D56        1.00329  -0.00233   0.00000  -0.01913  -0.01915   0.98414
   D57        3.03295   0.00015   0.00000  -0.00589  -0.00590   3.02705
   D58        0.81072   0.00038   0.00000   0.00376   0.00374   0.81446
   D59       -1.25860   0.00129   0.00000   0.00292   0.00294  -1.25566
   D60        2.97014   0.00070   0.00000  -0.00129  -0.00125   2.96890
   D61       -1.35567  -0.00278   0.00000  -0.00834  -0.00842  -1.36409
   D62        2.85819  -0.00187   0.00000  -0.00919  -0.00921   2.84898
   D63        0.80375  -0.00245   0.00000  -0.01340  -0.01340   0.79035
   D64        2.88066  -0.00198   0.00000  -0.00897  -0.00904   2.87162
   D65        0.81134  -0.00107   0.00000  -0.00981  -0.00984   0.80150
   D66       -1.24310  -0.00165   0.00000  -0.01402  -0.01403  -1.25713
   D67        1.04965   0.00132   0.00000   0.00618   0.00624   1.05589
   D68        3.13624   0.00079   0.00000   0.00292   0.00300   3.13924
   D69       -1.03678  -0.00014   0.00000  -0.00292  -0.00282  -1.03960
   D70       -3.05671   0.00029   0.00000   0.00210   0.00204  -3.05467
   D71       -0.97011  -0.00025   0.00000  -0.00117  -0.00120  -0.97132
   D72        1.14005  -0.00118   0.00000  -0.00701  -0.00702   1.13303
   D73       -0.99846   0.00026   0.00000   0.00260   0.00253  -0.99594
   D74        1.08813  -0.00027   0.00000  -0.00067  -0.00071   1.08741
   D75       -3.08489  -0.00121   0.00000  -0.00651  -0.00654  -3.09143
   D76       -1.02875  -0.00211   0.00000  -0.00698  -0.00697  -1.03572
   D77        1.10384  -0.00177   0.00000  -0.00861  -0.00861   1.09523
   D78       -3.08252   0.00215   0.00000   0.01266   0.01267  -3.06986
   D79        1.03743  -0.00152   0.00000  -0.00267  -0.00267   1.03476
   D80       -3.11316  -0.00118   0.00000  -0.00429  -0.00431  -3.11748
   D81       -1.01634   0.00274   0.00000   0.01697   0.01697  -0.99937
   D82        3.09068  -0.00003   0.00000   0.00604   0.00605   3.09674
   D83       -1.05991   0.00030   0.00000   0.00441   0.00441  -1.05550
   D84        1.03692   0.00422   0.00000   0.02568   0.02569   1.06261
   D85       -2.87273  -0.00025   0.00000  -0.00812  -0.00823  -2.88096
   D86        0.28277   0.00051   0.00000  -0.00554  -0.00560   0.27716
   D87        0.28585  -0.00063   0.00000  -0.01155  -0.01168   0.27417
   D88       -2.84183   0.00013   0.00000  -0.00897  -0.00906  -2.85089
   D89       -3.11837  -0.00289   0.00000  -0.01886  -0.01903  -3.13740
   D90        0.00856  -0.00195   0.00000  -0.00871  -0.00868  -0.00012
   D91        0.00873  -0.00359   0.00000  -0.02132  -0.02151  -0.01278
   D92        3.13566  -0.00266   0.00000  -0.01118  -0.01116   3.12450
   D93       -0.00628  -0.00104   0.00000  -0.00519  -0.00525  -0.01153
   D94        3.13873  -0.00064   0.00000  -0.00823  -0.00822   3.13051
   D95        3.12753  -0.00026   0.00000   0.00337   0.00325   3.13078
   D96       -0.01065   0.00014   0.00000   0.00033   0.00028  -0.01037
   D97       -0.00692  -0.00079   0.00000  -0.00287  -0.00299  -0.00991
   D98        3.13605   0.00115   0.00000   0.01129   0.01118  -3.13596
   D99       -3.13489  -0.00181   0.00000  -0.01279  -0.01274   3.13555
   D100       0.00808   0.00013   0.00000   0.00137   0.00142   0.00950
   D101       3.13370   0.00324   0.00000   0.01950   0.01973  -3.12976
   D102      -0.00928   0.00129   0.00000   0.00526   0.00528  -0.00400
   D103      -0.01150   0.00285   0.00000   0.02273   0.02287   0.01137
   D104       3.12871   0.00090   0.00000   0.00849   0.00841   3.13712
   D105      -0.52445   0.00544   0.00000   0.04435   0.04461  -0.47984
   D106       2.61791   0.00434   0.00000   0.02514   0.02522   2.64313
   D107       2.62078   0.00580   0.00000   0.04101   0.04143   2.66222
   D108      -0.52004   0.00471   0.00000   0.02181   0.02204  -0.49800
   D109      -1.31679  -0.00022   0.00000  -0.00183  -0.00182  -1.31862
   D110       1.82471  -0.00030   0.00000  -0.00257  -0.00256   1.82215
   D111       0.77585   0.00041   0.00000  -0.00068  -0.00075   0.77510
   D112      -2.36583   0.00034   0.00000  -0.00142  -0.00148  -2.36731
   D113       2.83952  -0.00066   0.00000  -0.00266  -0.00260   2.83692
   D114      -0.30216  -0.00073   0.00000  -0.00339  -0.00334  -0.30549
   D115       0.00045  -0.00015   0.00000  -0.00136  -0.00136  -0.00091
   D116      -3.14146   0.00013   0.00000   0.00114   0.00115  -3.14031
   D117      -3.14105  -0.00007   0.00000  -0.00062  -0.00063   3.14151
   D118       0.00022   0.00021   0.00000   0.00188   0.00188   0.00210
   D119       3.14129  -0.00008   0.00000  -0.00067  -0.00067   3.14062
   D120      -0.00184  -0.00038   0.00000  -0.00330  -0.00329  -0.00514
   D121      -0.00039  -0.00016   0.00000  -0.00140  -0.00140  -0.00179
   D122       3.13966  -0.00045   0.00000  -0.00404  -0.00403   3.13564
   D123       3.14138   0.00012   0.00000   0.00102   0.00102  -3.14078
   D124      -0.00014   0.00026   0.00000   0.00234   0.00234   0.00220
   D125       0.00010  -0.00016   0.00000  -0.00146  -0.00146  -0.00136
   D126      -3.14141  -0.00002   0.00000  -0.00015  -0.00015  -3.14156
   D127       0.00023   0.00006   0.00000   0.00050   0.00050   0.00073
   D128       3.14127  -0.00012   0.00000  -0.00107  -0.00108   3.14019
   D129      -3.13985   0.00035   0.00000   0.00310   0.00312  -3.13673
   D130       0.00120   0.00017   0.00000   0.00153   0.00154   0.00273
   D131      -3.14135   0.00009   0.00000   0.00080   0.00080  -3.14055
   D132      -0.00026   0.00006   0.00000   0.00056   0.00056   0.00030
   D133       0.00017  -0.00006   0.00000  -0.00052  -0.00052  -0.00035
   D134       3.14125  -0.00008   0.00000  -0.00076  -0.00076   3.14050
   D135       3.14118  -0.00004   0.00000  -0.00032  -0.00032   3.14087
   D136       0.00010  -0.00001   0.00000  -0.00008  -0.00007   0.00002
   D137       0.00014   0.00014   0.00000   0.00126   0.00126   0.00140
   D138      -3.14094   0.00017   0.00000   0.00150   0.00150  -3.13944
         Item               Value     Threshold  Converged?
 Maximum Force            0.051488     0.000450     NO 
 RMS     Force            0.008946     0.000300     NO 
 Maximum Displacement     0.332388     0.001800     NO 
 RMS     Displacement     0.072076     0.001200     NO 
 Predicted change in Energy=-2.772457D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.052828    1.808319    1.119444
      2          9           0       -7.483869    0.160230   -2.634057
      3          8           0        5.397181   -2.087222   -0.230339
      4          8           0        3.984414    2.338044    0.406226
      5          8           0        1.384302    2.887881    0.326125
      6          8           0       -1.096619    1.855878    0.601430
      7          8           0       -1.854976   -2.209133    0.435696
      8          7           0        4.682952    0.216301   -0.154275
      9          7           0        2.073686   -0.740877    0.492442
     10          7           0       -2.622921   -0.287559    1.459122
     11          6           0        4.313805   -1.172422   -0.432206
     12          6           0        5.990314    0.697825   -0.608954
     13          6           0        7.067804   -0.377183   -0.428209
     14          6           0        3.202405   -1.648551    0.536034
     15          6           0        6.571874   -1.718995   -0.948158
     16          6           0        3.714260    1.137924    0.223400
     17          6           0        2.296066    0.638101    0.391508
     18          6           0        5.941774    1.182724   -2.063897
     19          6           0        0.785637   -1.204874    0.643675
     20          6           0        1.254855    1.536093    0.422538
     21          6           0       -0.319706   -0.399897    0.679641
     22          6           0       -0.149642    1.061464    0.565462
     23          6           0       -1.655413   -1.046693    0.834692
     24          6           0       -3.959869   -0.766112    1.704308
     25          6           0       -4.896989   -0.515755    0.551188
     26          6           0       -5.402507    0.780303    0.314841
     27          6           0       -5.268391   -1.567601   -0.289885
     28          6           0       -6.278267    1.012368   -0.760770
     29          6           0       -6.136317   -1.347827   -1.359932
     30          6           0       -6.643766   -0.056208   -1.598113
     31          1           0        3.974509   -1.233088   -1.497389
     32          1           0        6.263949    1.578132    0.024142
     33          1           0        7.283703   -0.479986    0.660519
     34          1           0        8.009692   -0.077347   -0.932237
     35          1           0        2.893556   -2.685219    0.261574
     36          1           0        3.595816   -1.694760    1.581958
     37          1           0        6.359706   -1.693818   -2.040299
     38          1           0        7.317864   -2.520226   -0.754335
     39          1           0        5.222943    2.022781   -2.169606
     40          1           0        6.943506    1.541856   -2.375732
     41          1           0        5.624918    0.373829   -2.754408
     42          1           0        0.709739   -2.300880    0.735240
     43          1           0        2.321192    3.120962    0.191991
     44          1           0       -2.402012    0.651427    1.746620
     45          1           0       -4.346105   -0.245053    2.612966
     46          1           0       -3.913660   -1.857626    1.933276
     47          1           0       -4.875954   -2.576014   -0.116705
     48          1           0       -6.671192    2.018230   -0.945033
     49          1           0       -6.421816   -2.177047   -2.015619
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.766018   0.000000
     3  O   11.233870  13.294749   0.000000
     4  O    9.080805  12.062657   4.688721   0.000000
     5  O    6.575062   9.738954   6.415957   2.658819   0.000000
     6  O    3.990261   7.358027   7.642599   5.107591   2.701073
     7  O    5.180125   6.835327   7.283697   7.401092   6.040239
     8  N    9.946973  12.417084   2.412908   2.303023   4.271910
     9  N    7.594651  10.096229   3.657961   3.624647   3.697404
    10  N    3.226846   6.370514   8.391370   7.187437   5.236882
    11  C    9.951193  12.075149   1.432241   3.624202   5.063903
    12  C   11.232610  13.636116   2.872567   2.782902   5.185177
    13  C   12.412952  14.727721   2.398826   4.192379   6.597868
    14  C    8.968789  11.292369   2.365756   4.064644   4.891705
    15  C   12.322768  14.280674   1.425047   4.998888   7.053936
    16  C    8.838221  11.598234   3.666015   1.243663   2.915752
    17  C    7.477001  10.248392   4.175044   2.395943   2.428395
    18  C   11.463258  13.476589   3.788280   3.356715   5.421284
    19  C    6.587363   8.999542   4.775854   4.779207   4.148479
    20  C    6.351901   9.359544   5.541978   2.844975   1.361390
    21  C    5.241382   7.913253   6.029753   5.108475   3.719960
    22  C    4.990583   8.052331   6.427656   4.329599   2.397095
    23  C    4.446865   6.889106   7.208056   6.591485   4.997938
    24  C    2.857328   5.665518   9.645858   8.627423   6.619004
    25  C    2.397607   4.158688  10.442712   9.329764   7.147728
    26  C    1.351473   3.662315  11.187189   9.515734   7.106532
    27  C    3.664631   3.659082  10.678388  10.067424   8.030512
    28  C    2.381270   2.385124  12.091522  10.413545   7.963282
    29  C    4.157224   2.390298  11.612246  10.914859   8.794528
    30  C    3.659599   1.351221  12.287401  11.077365   8.764715
    31  H    9.878804  11.598610   2.087811   4.046830   5.197765
    32  H   11.371988  14.074053   3.775031   2.433051   5.061383
    33  H   12.555355  15.144150   2.633591   4.346409   6.801270
    34  H   13.356442  15.588555   3.370084   4.881441   7.366943
    35  H    9.169124  11.143258   2.620633   5.142380   5.774207
    36  H    9.342619  11.998966   2.585219   4.218633   5.241041
    37  H   12.348881  13.979793   2.087385   5.280475   7.165653
    38  H   13.239386  15.159468   2.037421   6.005129   8.100751
    39  H   10.791446  12.850987   4.547883   2.875458   4.659639
    40  H   12.497971  14.495681   4.490439   4.138772   6.325865
    41  H   11.448962  13.111079   3.532642   4.066818   5.813172
    42  H    7.088040   9.194805   4.790626   5.687826   5.248395
    43  H    7.547143  10.625050   6.063435   1.850719   0.974721
    44  H    2.959488   6.727323   8.499175   6.740013   4.621224
    45  H    2.635603   6.127076  10.315503   8.996646   6.919717
    46  H    3.924179   6.138294   9.561679   9.072766   7.291856
    47  H    4.558698   4.541509  10.285384  10.145321   8.321121
    48  H    2.631584   2.639206  12.767582  10.745702   8.201410
    49  H    5.252228   2.640698  11.953409  11.599181   9.595455
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.138465   0.000000
     8  N    6.054977   6.998235   0.000000
     9  N    4.099494   4.194447   2.853541   0.000000
    10  N    2.767589   2.308590   7.498846   4.816439   0.000000
    11  C    6.285833   6.315210   1.463579   2.461572   7.244188
    12  C    7.282221   8.431505   1.465536   4.315427   8.912672
    13  C    8.526696   9.149775   2.472809   5.091276   9.873206
    14  C    5.546792   5.089344   2.479156   1.449061   6.053000
    15  C    8.601554   8.553776   2.818448   4.823457   9.611881
    16  C    4.878824   6.501096   1.389385   2.508737   6.612025
    17  C    3.610729   5.033870   2.484556   1.400435   5.117917
    18  C    7.556195   8.862391   2.482995   5.019682   9.376960
    19  C    3.593449   2.832778   4.224396   1.377402   3.622801
    20  C    2.379852   4.868053   3.718388   2.420735   4.408782
    21  C    2.387097   2.385351   5.108982   2.424796   2.434134
    22  C    1.236590   3.690774   4.958456   2.863031   2.955604
    23  C    2.965060   1.245106   6.538201   3.757238   1.379228
    24  C    4.036009   2.849958   8.894819   6.154107   1.441027
    25  C    4.479953   3.483492   9.633735   6.974557   2.459229
    26  C    4.447434   4.640724  10.112104   7.631448   3.189955
    27  C    5.469765   3.548159  10.110881   7.429778   3.419949
    28  C    5.423705   5.601349  11.006810   8.625516   4.469820
    29  C    6.285636   4.721865  10.998031   8.438236   4.627655
    30  C    6.266171   5.630629  11.421622   8.990726   5.056422
    31  H    6.297864   6.218711   2.099184   2.795501   7.291163
    32  H    7.388395   8.968261   2.094271   4.812007   9.193281
    33  H    8.699974   9.303545   2.812936   5.219252   9.940623
    34  H    9.434744  10.184666   3.429089   6.140533  10.900240
    35  H    6.054632   4.775513   3.434194   2.122724   6.133059
    36  H    5.965519   5.593714   2.801521   2.100909   6.377146
    37  H    8.670401   8.595179   3.164987   5.068810   9.742232
    38  H    9.580809   9.254941   3.845960   5.676437  10.426091
    39  H    6.902418   8.648331   2.759804   4.964083   8.947788
    40  H    8.579378   9.969320   3.435415   6.095280  10.467539
    41  H    7.657492   8.532132   2.769983   4.939216   9.285371
    42  H    4.534255   2.583778   4.786841   2.086363   3.960314
    43  H    3.667358   6.775668   3.759636   3.881407   6.137416
    44  H    2.113341   3.193834   7.348432   4.852149   1.006553
    45  H    4.361117   3.847576   9.454858   6.779099   2.074254
    46  H    4.847642   2.569919   9.086295   6.258709   2.087089
    47  H    5.868624   3.092904   9.958469   7.213618   3.577208
    48  H    5.787380   6.555376  11.523404   9.281805   5.242626
    49  H    7.174340   5.183243  11.511237   8.973656   5.484123
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.517885   0.000000
    13  C    2.866519   1.532742   0.000000
    14  C    1.548999   3.819544   4.181800   0.000000
    15  C    2.379879   2.508843   1.522088   3.682541   0.000000
    16  C    2.475272   2.463112   3.737165   2.850294   4.207195
    17  C    2.833331   3.827788   4.946941   2.463963   5.062918
    18  C    3.295362   1.534387   2.525219   4.720159   3.172045
    19  C    3.688705   5.681374   6.426479   2.459513   6.023188
    20  C    4.174184   4.918459   6.178574   3.734674   6.383189
    21  C    4.827258   6.533132   7.470151   3.739655   7.203029
    22  C    5.089985   6.261832   7.426212   4.310599   7.429722
    23  C    6.103474   7.973995   8.839552   4.904062   8.445046
    24  C    8.554733  10.319904  11.238704   7.310385  10.902347
    25  C    9.286388  11.015992  12.005612   8.178242  11.628872
    26  C    9.938709  11.430511  12.545939   8.943868  12.297458
    27  C    9.591397  11.488794  12.394271   8.511350  11.859516
    28  C   10.820039  12.273551  13.422335   9.932035  13.138553
    29  C   10.492688  12.320870  13.272494   9.533984  12.720277
    30  C   11.075813  12.695155  13.765132  10.199864  13.335683
    31  H    1.119561   2.929371   3.382927   2.214398   2.698901
    32  H    3.402479   1.118314   2.161958   4.477339   3.451265
    33  H    3.239415   2.161402   1.114680   4.247120   2.151671
    34  H    3.887004   2.187074   1.109548   5.266356   2.182333
    35  H    2.187920   4.668267   4.819459   1.115974   3.990873
    36  H    2.201181   4.032143   4.222734   1.118421   3.906276
    37  H    2.653965   2.811611   2.198582   4.075302   1.112843
    38  H    3.308279   3.484161   2.182090   4.400212   1.111773
    39  H    3.748921   2.186321   3.492249   4.988160   4.160821
    40  H    4.249697   2.177721   2.736971   5.714273   3.578998
    41  H    3.082618   2.200332   2.838510   4.559122   2.922187
    42  H    3.952928   6.219611   6.743828   2.584298   6.126748
    43  H    4.774230   4.469402   5.928912   4.862422   6.541668
    44  H    7.292181   8.716767   9.770637   6.177775   9.664956
    45  H    9.226437  10.867905  11.812855   7.953833  11.578272
    46  H    8.588142  10.539542  11.329646   7.254955  10.875123
    47  H    9.301681  11.359406  12.148467   8.157581  11.509933
    48  H   11.450477  12.734605  13.955828  10.636106  13.760293
    49  H   10.898166  12.818134  13.701432   9.970751  13.045508
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513063   0.000000
    18  C    3.193047   4.429087   0.000000
    19  C    3.773880   2.396151   6.294229   0.000000
    20  C    2.499374   1.375308   5.317371   2.789617   0.000000
    21  C    4.341190   2.828908   7.016966   1.367868   2.508665
    22  C    3.879767   2.488169   6.635780   2.452988   1.489400
    23  C    5.829204   4.318464   8.431451   2.453616   3.912840
    24  C    8.044296   6.544614  10.772180   4.882343   5.842638
    25  C    8.774720   7.286764  11.278399   5.725005   6.486279
    26  C    9.124237   7.700268  11.597976   6.507088   6.700992
    27  C    9.395283   7.908883  11.678151   6.136315   7.259008
    28  C   10.041661   8.659504  12.290507   7.535739   7.643457
    29  C   10.282012   8.838356  12.360402   7.207519   8.131643
    30  C   10.584544   9.184838  12.654948   7.844812   8.307025
    31  H    2.941180   3.144272   3.166577   3.841074   4.330242
    32  H    2.595072   4.094229   2.149431   6.175828   5.025088
    33  H    3.943301   5.118496   3.462343   6.538395   6.361463
    34  H    4.611194   5.908442   2.672961   7.479424   7.075763
    35  H    3.910427   3.379103   5.446139   2.603987   4.531084
    36  H    3.143852   2.923826   5.203430   3.002910   4.154848
    37  H    4.487926   5.278703   2.906840   6.205887   6.523603
    38  H    5.227234   6.042055   4.161780   6.808419   7.389102
    39  H    2.964047   4.128348   1.110670   6.166197   4.764641
    40  H    4.164934   5.483894   1.108911   7.387875   6.339645
    41  H    3.619640   4.587797   1.109736   6.120287   5.526418
    42  H    4.595051   3.357408   6.880759   1.102440   3.888096
    43  H    2.423647   2.490991   4.685553   4.612461   1.924067
    44  H    6.321841   4.889626   9.188095   3.850123   3.988547
    45  H    8.520103   7.059269  11.390876   5.579798   6.272257
    46  H    8.371509   6.867779  11.061224   4.916558   6.364998
    47  H    9.364870   7.875702  11.616492   5.874676   7.401825
    48  H   10.487984   9.170759  12.690029   8.277481   8.057601
    49  H   10.896893   9.472106  12.812055   7.743665   8.869233
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.475647   0.000000
    23  C    1.492146   2.604642   0.000000
    24  C    3.799321   4.376623   2.479007   0.000000
    25  C    4.580551   5.002512   3.296982   1.506837   0.000000
    26  C    5.230757   5.266351   4.201057   2.530460   1.411090
    27  C    5.176195   5.817662   3.819637   2.516232   1.397042
    28  C    6.290765   6.270674   5.306224   3.822901   2.442196
    29  C    6.236297   6.734397   4.998556   3.803273   2.425007
    30  C    6.730529   6.935697   5.637665   4.314308   2.807474
    31  H    4.886097   5.150625   6.096668   8.568738   9.133165
    32  H    6.905562   6.457099   8.382302  10.622847  11.367880
    33  H    7.603854   7.592082   8.958754  11.295542  12.181235
    34  H    8.490056   8.373453   9.872989  12.275836  12.999045
    35  H    3.965164   4.836428   4.868916   7.261810   8.092159
    36  H    4.221630   4.760093   5.343576   7.613523   8.635988
    37  H    7.327131   7.533470   8.539700  11.017093  11.611065
    38  H    8.055094   8.386537   9.231251  11.675148  12.446884
    39  H    6.686444   6.104867   8.109208  10.349356  10.782389
    40  H    8.115415   7.693773   9.536709  11.868320  12.369234
    41  H    6.908683   6.696262   8.240312  10.632391  11.064757
    42  H    2.162541   3.474581   2.678959   5.009975   5.886931
    43  H    4.428158   3.238214   5.796188   7.539772   8.090542
    44  H    2.565098   2.576128   2.067036   2.106685   3.002712
    45  H    4.469185   4.848666   3.323359   1.116396   2.151204
    46  H    4.075914   4.955787   2.638973   1.116227   2.162804
    47  H    5.111658   6.002884   3.689967   2.725994   2.165916
    48  H    6.987724   6.762220   6.141597   4.703493   3.436212
    49  H    6.903509   7.515990   5.667501   4.678652   3.416649
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.428237   0.000000
    28  C    1.406324   2.810307   0.000000
    29  C    2.805758   1.395205   2.439193   0.000000
    30  C    2.428964   2.426402   1.405911   1.408018   0.000000
    31  H    9.760448   9.327441  10.521601  10.112411  10.683770
    32  H   11.697318  11.957806  12.579482  12.815752  13.111517
    33  H   12.753343  12.634921  13.717660  13.598982  14.115785
    34  H   13.497328  13.376881  14.330480  14.209385  14.668594
    35  H    8.990959   8.256546   9.941814   9.271273  10.066312
    36  H    9.418139   9.060581  10.503068  10.172979  10.846508
    37  H   12.248168  11.759784  12.987648  12.519313  13.113641
    38  H   13.185009  12.630796  14.047563  13.518737  14.202480
    39  H   10.982551  11.246879  11.631147  11.876420  12.060994
    40  H   12.658720  12.773015  13.330557  13.433685  13.703009
    41  H   11.453803  11.336102  12.085865  11.968096  12.330554
    42  H    6.857841   6.109552   7.877048   7.222642   8.034745
    43  H    8.071512   8.934013   8.905314   9.690614   9.678292
    44  H    3.327097   4.157832   4.630619   5.252877   5.447978
    45  H    2.729234   3.320586   4.086129   4.494985   4.800843
    46  H    3.434337   2.619514   4.591962   4.005661   4.813449
    47  H    3.424668   1.095853   3.906121   2.154663   3.416014
    48  H    2.174697   3.905798   1.095492   3.433449   2.174985
    49  H    3.900763   2.163324   3.430397   1.095008   2.172909
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.931864   0.000000
    33  H    4.021753   2.383426   0.000000
    34  H    4.235308   2.588994   1.796121   0.000000
    35  H    2.524102   5.439861   4.929057   5.865239   0.000000
    36  H    3.136705   4.500838   3.990643   5.330993   1.793765
    37  H    2.489215   3.869979   3.101867   2.561881   4.277346
    38  H    3.658808   4.302708   2.483054   2.545178   4.542443
    39  H    3.551218   2.468591   4.303508   3.702377   5.788087
    40  H    4.157733   2.494496   3.663660   2.417075   6.420720
    41  H    2.624144   3.095004   3.891310   3.034966   5.090606
    42  H    4.096770   6.811875   6.821893   7.811138   2.267406
    43  H    4.954312   4.237196   6.149216   6.622092   5.834739
    44  H    7.398311   8.883952   9.811870  10.775480   6.432854
    45  H    9.332944  11.072455  11.794901  12.855439   7.993507
    46  H    8.624541  10.910222  11.353357  12.391403   7.058164
    47  H    9.057617  11.890088  12.363440  13.150981   7.779479
    48  H   11.144824  12.978863  14.267375  14.829699  10.726730
    49  H   10.451947  13.386211  14.067089  14.623641   9.603124
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.556295   0.000000
    38  H    4.471386   1.804084   0.000000
    39  H    5.526471   3.888709   5.199096   0.000000
    40  H    6.111139   3.304985   4.389713   1.798364   0.000000
    41  H    5.215398   2.307603   3.904089   1.795165   1.801765
    42  H    3.068184   6.324102   6.777481   6.892110   7.956420
    43  H    5.171832   6.668944   7.595081   3.899141   5.518384
    44  H    6.442488   9.828969  10.525690   8.680863  10.253066
    45  H    8.138719  11.762916  12.351652  10.935390  12.471386
    46  H    7.519453  11.016268  11.567601  10.740982  12.165610
    47  H    8.685215  11.433221  12.210605  11.284991  12.718478
    48  H   11.206402  13.593499  14.708080  11.957008  13.697950
    49  H   10.654957  12.790677  13.801717  12.379930  13.877743
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.594747   0.000000
    43  H    5.209857   5.682276   0.000000
    44  H    9.206950   4.407040   5.551948   0.000000
    45  H   11.340768   5.771815   7.851371   2.309487   0.000000
    46  H   10.859937   4.796622   8.166503   2.935177   1.802603
    47  H   11.221736   5.656985   9.184211   4.473113   3.628391
    48  H   12.536834   8.715284   9.130817   5.228675   4.815375
    49  H   12.335987   7.644714  10.458615   6.189792   5.428165
                   46         47         48         49
    46  H    0.000000
    47  H    2.375818   0.000000
    48  H    5.559758   5.001608   0.000000
    49  H    4.688993   2.480875   4.336899   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.152191    1.850516   -0.982341
      2          9           0        7.553329   -0.050694    2.669353
      3          8           0       -5.315756   -2.097828    0.033782
      4          8           0       -3.888568    2.356157   -0.296751
      5          8           0       -1.287836    2.892344   -0.162527
      6          8           0        1.192594    1.874226   -0.489174
      7          8           0        1.940562   -2.194844   -0.589660
      8          7           0       -4.595795    0.203687    0.116302
      9          7           0       -1.984271   -0.715368   -0.575062
     10          7           0        2.719959   -0.211433   -1.477471
     11          6           0       -4.231739   -1.201473    0.303534
     12          6           0       -5.905192    0.657398    0.593186
     13          6           0       -6.983834   -0.400233    0.333869
     14          6           0       -3.114715   -1.615039   -0.686727
     15          6           0       -6.494575   -1.775061    0.766563
     16          6           0       -3.622414    1.145788   -0.192509
     17          6           0       -2.204221    0.654417   -0.383934
     18          6           0       -5.865672    1.044116    2.077515
     19          6           0       -0.696257   -1.171763   -0.748146
     20          6           0       -1.160787    1.549640   -0.347962
     21          6           0        0.411131   -0.369194   -0.722864
     22          6           0        0.243591    1.081765   -0.512674
     23          6           0        1.746414   -1.007857   -0.911619
     24          6           0        4.057492   -0.676223   -1.744934
     25          6           0        4.987136   -0.505831   -0.571356
     26          6           0        5.493935    0.770211   -0.245706
     27          6           0        5.350294   -1.612403    0.200226
     28          6           0        6.362718    0.927684    0.848902
     29          6           0        6.211255   -1.466800    1.288411
     30          6           0        6.719962   -0.195316    1.615607
     31          1           0       -3.899996   -1.333921    1.364581
     32          1           0       -6.172422    1.578685    0.018342
     33          1           0       -7.192389   -0.429656   -0.760732
     34          1           0       -7.928522   -0.132090    0.850359
     35          1           0       -2.810133   -2.668533   -0.479898
     36          1           0       -3.500947   -1.590363   -1.736051
     37          1           0       -6.289950   -1.823308    1.859366
     38          1           0       -7.241013   -2.559556    0.514697
     39          1           0       -5.145691    1.873297    2.243868
     40          1           0       -6.868731    1.384395    2.405792
     41          1           0       -5.555460    0.190137    2.714699
     42          1           0       -0.622210   -2.259432   -0.912055
     43          1           0       -2.225105    3.118519   -0.019515
     44          1           0        2.503185    0.745225   -1.703224
     45          1           0        4.451218   -0.096816   -2.614192
     46          1           0        4.010402   -1.749919   -2.046467
     47          1           0        4.956786   -2.605958   -0.042455
     48          1           0        6.756632    1.917954    1.102474
     49          1           0        6.490306   -2.338653    1.889281
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3892701      0.0557601      0.0534138
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1601.7222069916 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.319384666447     A.U. after   15 cycles
             Convg  =    0.7735D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000424532    0.001149222    0.001174878
      2        9          -0.001497346    0.000582249   -0.001723986
      3        8          -0.004296062   -0.004346534    0.000641532
      4        8           0.011807490    0.006815806    0.001657769
      5        8          -0.006707929   -0.009052656    0.001014842
      6        8           0.000416887    0.008067002   -0.001593735
      7        8          -0.002209113   -0.010206724   -0.000672178
      8        7           0.003983069    0.006442910    0.000147486
      9        7          -0.014346039   -0.005355480    0.002696572
     10        7          -0.000973276   -0.003346362    0.009955653
     11        6           0.008258343    0.010524369    0.006432577
     12        6          -0.007845197   -0.006473943   -0.009067036
     13        6          -0.005256788   -0.004046988   -0.001909790
     14        6          -0.005457620    0.005419495    0.000545521
     15        6           0.002715611    0.009293488    0.003258459
     16        6          -0.009045742   -0.025274919   -0.003164515
     17        6           0.018294151    0.006779177   -0.000770443
     18        6           0.000912350   -0.001833262    0.002736957
     19        6           0.016306895   -0.003469735   -0.001976305
     20        6          -0.002446871   -0.000675717   -0.000899692
     21        6           0.007328262    0.017937143   -0.000523429
     22        6          -0.008358923   -0.010985772    0.002520789
     23        6           0.002158407    0.020964773    0.002036001
     24        6           0.008224067    0.005417798   -0.011614281
     25        6           0.000638545   -0.003929279    0.004332691
     26        6          -0.002098578   -0.004572516   -0.005235499
     27        6          -0.005863765    0.009542811   -0.003894780
     28        6          -0.000164095   -0.000719285    0.000319683
     29        6           0.002072181    0.000426987    0.003556632
     30        6           0.005025785   -0.001426321    0.005786454
     31        1          -0.001673924   -0.003183073   -0.008204247
     32        1           0.000921927    0.006700885    0.006308131
     33        1           0.002125085   -0.000687189    0.005389955
     34        1           0.002633893    0.002215606   -0.004637434
     35        1          -0.002834031   -0.004247898   -0.004827235
     36        1           0.004261407    0.001032990    0.005796825
     37        1          -0.002161922    0.001957511   -0.005913451
     38        1           0.001129002   -0.006582093    0.004730150
     39        1          -0.003002883    0.003993756    0.000894705
     40        1           0.004962477    0.000991386    0.000191538
     41        1          -0.000490286   -0.004356287   -0.002309639
     42        1          -0.004205196   -0.005732357   -0.000037342
     43        1          -0.005911323    0.006824430   -0.000401758
     44        1          -0.004752763   -0.006937776   -0.005615098
     45        1          -0.003607125    0.005148100    0.005447803
     46        1          -0.000258535   -0.008338329   -0.001157477
     47        1           0.002754238   -0.003164791    0.001265325
     48        1          -0.000732863    0.002433267   -0.000427965
     49        1          -0.001156414   -0.001715875   -0.002261613
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025274919 RMS     0.006101003

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.014369576 RMS     0.003093082
 Search for a local minimum.
 Step number   2 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.51D-02 DEPred=-2.77D-02 R= 9.04D-01
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9990D-01
 Trust test= 9.04D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00320   0.00684   0.00745   0.00897   0.00911
     Eigenvalues ---    0.01087   0.01090   0.01099   0.01166   0.01248
     Eigenvalues ---    0.01401   0.01404   0.01530   0.01589   0.01616
     Eigenvalues ---    0.01630   0.01670   0.01736   0.01807   0.02007
     Eigenvalues ---    0.02127   0.02155   0.02155   0.02155   0.02155
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02236
     Eigenvalues ---    0.02458   0.02503   0.03241   0.03822   0.04166
     Eigenvalues ---    0.04722   0.04757   0.05044   0.05082   0.05353
     Eigenvalues ---    0.05465   0.05478   0.05634   0.05636   0.05830
     Eigenvalues ---    0.06113   0.06412   0.06622   0.07095   0.07618
     Eigenvalues ---    0.07963   0.08523   0.09168   0.09909   0.10129
     Eigenvalues ---    0.11423   0.11958   0.13358   0.14877   0.15242
     Eigenvalues ---    0.15831   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16018   0.16450   0.16780   0.17000
     Eigenvalues ---    0.19510   0.19907   0.21604   0.22043   0.22092
     Eigenvalues ---    0.22364   0.23197   0.23524   0.24321   0.24626
     Eigenvalues ---    0.24767   0.24980   0.24996   0.24998   0.24999
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25232   0.27912
     Eigenvalues ---    0.28535   0.29078   0.29536   0.30288   0.30948
     Eigenvalues ---    0.31995   0.32247   0.33291   0.33857   0.33903
     Eigenvalues ---    0.33925   0.33966   0.34014   0.34097   0.34133
     Eigenvalues ---    0.34206   0.34219   0.34235   0.34243   0.34260
     Eigenvalues ---    0.34287   0.34454   0.35169   0.35271   0.35305
     Eigenvalues ---    0.35338   0.36162   0.38624   0.38902   0.39196
     Eigenvalues ---    0.40840   0.42066   0.42531   0.42602   0.44134
     Eigenvalues ---    0.44755   0.45636   0.46449   0.46464   0.46480
     Eigenvalues ---    0.47960   0.48760   0.49168   0.51049   0.53313
     Eigenvalues ---    0.57058   0.57305   0.66672   0.90064   0.90354
     Eigenvalues ---    0.930841000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.06457042D-02 EMin= 3.19962187D-03
 Quartic linear search produced a step of  0.49907.
 Iteration  1 RMS(Cart)=  0.11402690 RMS(Int)=  0.00350313
 Iteration  2 RMS(Cart)=  0.01084076 RMS(Int)=  0.00051544
 Iteration  3 RMS(Cart)=  0.00004017 RMS(Int)=  0.00051528
 Iteration  4 RMS(Cart)=  0.00000011 RMS(Int)=  0.00051528
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55391   0.00168   0.01060  -0.00842   0.00218   2.55609
    R2        2.55344   0.00235   0.01126  -0.00755   0.00371   2.55715
    R3        2.70654  -0.00199  -0.00053  -0.00675  -0.00730   2.69924
    R4        2.69295   0.00083   0.00375  -0.00047   0.00334   2.69629
    R5        2.35018   0.01145   0.01140   0.00476   0.01627   2.36646
    R6        3.49735   0.01055   0.04771   0.10471   0.15298   3.65033
    R7        2.57266  -0.00707  -0.01448  -0.00176  -0.01645   2.55620
    R8        1.84196   0.00388   0.00516   0.00163   0.00718   1.84913
    R9        2.33682   0.00546   0.00923  -0.00241   0.00703   2.34385
   R10        3.99364   0.00527   0.03147   0.04010   0.07306   4.06670
   R11        2.35291   0.01010   0.01223   0.00205   0.01428   2.36719
   R12        2.76576  -0.00306  -0.00358  -0.01317  -0.01654   2.74922
   R13        2.76946  -0.00359  -0.00765  -0.00689  -0.01457   2.75489
   R14        2.62556  -0.00543  -0.01165  -0.00416  -0.01577   2.60979
   R15        2.73833  -0.00366  -0.00633  -0.00619  -0.01253   2.72580
   R16        2.64644   0.00160   0.00277   0.00404   0.00681   2.65325
   R17        2.60291  -0.00993  -0.00997  -0.01875  -0.02850   2.57441
   R18        2.60636  -0.00579  -0.00543  -0.00896  -0.01500   2.59136
   R19        2.72315  -0.00452  -0.00422  -0.01150  -0.01573   2.70742
   R20        1.90211  -0.00642  -0.00834  -0.01301  -0.02052   1.88159
   R21        2.92718   0.00363   0.02739  -0.01696   0.01053   2.93772
   R22        2.11566   0.00849   0.02091   0.00959   0.03050   2.14616
   R23        2.89646   0.00124   0.00384   0.00185   0.00570   2.90216
   R24        2.89957  -0.00189   0.00063  -0.01006  -0.00943   2.89014
   R25        2.11331   0.00907   0.01977   0.01347   0.03325   2.14655
   R26        2.87633  -0.00271   0.00498  -0.01608  -0.01114   2.86519
   R27        2.10644   0.00574   0.01586   0.00437   0.02023   2.12667
   R28        2.09674   0.00494   0.01350   0.00379   0.01730   2.11404
   R29        2.10888   0.00592   0.01688   0.00387   0.02074   2.12963
   R30        2.11351   0.00688   0.01874   0.00563   0.02437   2.13788
   R31        2.10297   0.00626   0.01668   0.00534   0.02202   2.12498
   R32        2.10095   0.00633   0.01626   0.00608   0.02234   2.12329
   R33        2.85927  -0.00807   0.00139  -0.03249  -0.03164   2.82763
   R34        2.59896   0.00492   0.02207  -0.00874   0.01274   2.61170
   R35        2.09886   0.00488   0.01444   0.00237   0.01681   2.11567
   R36        2.09554   0.00475   0.01318   0.00339   0.01656   2.11210
   R37        2.09710   0.00475   0.01417   0.00215   0.01631   2.11341
   R38        2.58490   0.00670   0.02775  -0.01765   0.01017   2.59506
   R39        2.08331   0.00599   0.01612   0.00417   0.02029   2.10360
   R40        2.81456  -0.00123  -0.00836   0.00628  -0.00229   2.81227
   R41        2.78857  -0.01437  -0.00999  -0.04445  -0.05561   2.73296
   R42        2.81975  -0.00314   0.02785  -0.04125  -0.01475   2.80500
   R43        2.84751  -0.00207   0.00498  -0.01545  -0.01047   2.83704
   R44        2.10968   0.00808   0.01931   0.00976   0.02907   2.13875
   R45        2.10936   0.00791   0.01881   0.00967   0.02848   2.13784
   R46        2.66657  -0.00106   0.01521  -0.02177  -0.00656   2.66001
   R47        2.64003  -0.00291   0.00207  -0.01183  -0.00976   2.63026
   R48        2.65757  -0.00245   0.01071  -0.02034  -0.00962   2.64794
   R49        2.63656  -0.00383   0.00031  -0.01255  -0.01224   2.62432
   R50        2.07086   0.00410   0.00858   0.00599   0.01457   2.08543
   R51        2.65679  -0.00225   0.01031  -0.01924  -0.00892   2.64786
   R52        2.07018   0.00257   0.00908  -0.00088   0.00820   2.07838
   R53        2.66077  -0.00162   0.01230  -0.01996  -0.00766   2.65311
   R54        2.06926   0.00296   0.00844   0.00149   0.00993   2.07919
    A1        1.96871  -0.00220  -0.00725   0.00228  -0.00523   1.96348
    A2        1.91620   0.00256  -0.00231   0.03875   0.03572   1.95193
    A3        2.06900   0.00018   0.00438  -0.00359   0.00073   2.06972
    A4        2.10038  -0.00388  -0.01062  -0.00457  -0.01556   2.08482
    A5        2.08099   0.00377   0.00641   0.01368   0.02030   2.10129
    A6        2.08894  -0.00405  -0.00787  -0.00622  -0.01457   2.07437
    A7        2.11074   0.00223   0.00560  -0.00387   0.00230   2.11304
    A8        2.08072   0.00185   0.00238   0.01068   0.01293   2.09365
    A9        2.14727  -0.00272  -0.00389  -0.01743  -0.02215   2.12512
   A10        2.08153  -0.00057  -0.00545   0.01165   0.00323   2.08476
   A11        2.05423   0.00325   0.00928   0.00434   0.01274   2.06697
   A12        1.96980   0.00205   0.00430   0.00758   0.01193   1.98173
   A13        1.83206  -0.00280  -0.00654  -0.02407  -0.03042   1.80163
   A14        1.90576  -0.00038  -0.00323  -0.00569  -0.00927   1.89648
   A15        1.93256   0.00075   0.00311   0.00551   0.00853   1.94109
   A16        1.88444   0.00020  -0.00041   0.01717   0.01672   1.90117
   A17        1.93972   0.00014   0.00276  -0.00169   0.00064   1.94036
   A18        1.93915  -0.00072  -0.00392  -0.00009  -0.00406   1.93509
   A19        1.94959   0.00326   0.01058   0.01878   0.02936   1.97895
   A20        1.87683  -0.00128  -0.00439  -0.01256  -0.01705   1.85978
   A21        1.93446  -0.00232  -0.00651  -0.00768  -0.01401   1.92045
   A22        1.88949   0.00082   0.00205  -0.00147   0.00044   1.88993
   A23        1.87107   0.00025   0.00229   0.00232   0.00462   1.87569
   A24        1.92726  -0.00049  -0.00262   0.00139  -0.00131   1.92595
   A25        1.89233   0.00074   0.00297   0.00926   0.01222   1.90455
   A26        1.93227  -0.00097  -0.00481  -0.01385  -0.01872   1.91355
   A27        1.89173  -0.00029   0.00009   0.00570   0.00571   1.89744
   A28        1.93867   0.00063   0.00215  -0.00837  -0.00638   1.93230
   A29        1.87989   0.00042   0.00251   0.00692   0.00953   1.88941
   A30        1.92574   0.00161   0.00423   0.01401   0.01779   1.94353
   A31        1.93789  -0.00141  -0.00710  -0.00344  -0.01032   1.92757
   A32        1.90499   0.00079  -0.00175   0.00691   0.00547   1.91046
   A33        1.90750  -0.00038   0.00218  -0.01890  -0.01653   1.89096
   A34        1.92290  -0.00266  -0.00387  -0.01986  -0.02365   1.89925
   A35        1.86394   0.00200   0.00623   0.02109   0.02711   1.89106
   A36        1.90107   0.00091   0.00390   0.00971   0.01365   1.91472
   A37        1.92094   0.00008  -0.00014  -0.00796  -0.00810   1.91284
   A38        1.85362  -0.00326  -0.01401  -0.02609  -0.04011   1.81352
   A39        1.95781  -0.00173  -0.00512  -0.01006  -0.01517   1.94264
   A40        1.93600   0.00237   0.00850   0.01414   0.02271   1.95872
   A41        1.89160   0.00155   0.00636   0.01920   0.02536   1.91696
   A42        2.12777  -0.00277  -0.00953  -0.01268  -0.02159   2.10618
   A43        2.10139  -0.00257  -0.00479  -0.00178  -0.00717   2.09422
   A44        2.05395   0.00535   0.01435   0.01471   0.02880   2.08275
   A45        2.07387   0.00131   0.00220   0.00125   0.00371   2.07759
   A46        2.11892  -0.00508  -0.01025  -0.01988  -0.02968   2.08925
   A47        2.09027   0.00377   0.00804   0.01851   0.02579   2.11606
   A48        1.92810  -0.00108  -0.00338  -0.00251  -0.00596   1.92214
   A49        1.91816  -0.00230  -0.00802  -0.01204  -0.02020   1.89795
   A50        1.94840  -0.00065  -0.00234  -0.00114  -0.00354   1.94486
   A51        1.88908   0.00146   0.00458   0.00398   0.00841   1.89749
   A52        1.88315   0.00161   0.00661   0.01094   0.01756   1.90071
   A53        1.89549   0.00114   0.00327   0.00139   0.00452   1.90001
   A54        2.16555  -0.00405  -0.00705  -0.01158  -0.01928   2.14627
   A55        1.99149   0.00592   0.00844   0.03264   0.04132   2.03281
   A56        2.12615  -0.00187  -0.00138  -0.02106  -0.02219   2.10395
   A57        2.18309   0.00201   0.00770   0.01267   0.01954   2.20264
   A58        1.99641  -0.00714  -0.02424  -0.02463  -0.04767   1.94874
   A59        2.10367   0.00513   0.01658   0.01200   0.02807   2.13174
   A60        2.08017   0.00877   0.01413   0.02382   0.03876   2.11893
   A61        2.06122  -0.00547  -0.00499  -0.03834  -0.04106   2.02016
   A62        2.14180  -0.00330  -0.00913   0.01454   0.00185   2.14365
   A63        2.11790   0.00105   0.00192  -0.00743  -0.00387   2.11403
   A64        2.14802   0.00555   0.01377   0.02254   0.03468   2.18270
   A65        2.01716  -0.00661  -0.01574  -0.01470  -0.03072   1.98644
   A66        2.14899  -0.00551  -0.02400  -0.01117  -0.03391   2.11508
   A67        2.11165  -0.00244  -0.00053  -0.02415  -0.02353   2.08812
   A68        2.02239   0.00793   0.02445   0.03446   0.05487   2.07726
   A69        1.97318   0.00449   0.00939   0.01404   0.02355   1.99673
   A70        1.88018  -0.00054  -0.00047   0.00171   0.00141   1.88159
   A71        1.89783  -0.00085  -0.00151   0.00075  -0.00063   1.89720
   A72        1.90726  -0.00270  -0.00729  -0.01600  -0.02336   1.88390
   A73        1.92324  -0.00238  -0.00586  -0.01376  -0.01969   1.90354
   A74        1.87944   0.00195   0.00580   0.01387   0.01942   1.89886
   A75        2.09853   0.00005   0.00140  -0.00141  -0.00001   2.09852
   A76        2.09550   0.00186   0.00125   0.00908   0.01033   2.10583
   A77        2.08916  -0.00191  -0.00265  -0.00767  -0.01032   2.07884
   A78        2.10162  -0.00121  -0.00009  -0.00707  -0.00717   2.09445
   A79        2.08398  -0.00078  -0.00155  -0.00273  -0.00430   2.07968
   A80        2.09758   0.00198   0.00164   0.00979   0.01143   2.10902
   A81        2.10425   0.00187   0.00492   0.00460   0.00951   2.11376
   A82        2.09727  -0.00234  -0.00553  -0.01016  -0.01570   2.08157
   A83        2.08166   0.00046   0.00061   0.00552   0.00612   2.08777
   A84        2.08518  -0.00243  -0.00465  -0.00800  -0.01264   2.07255
   A85        2.09846   0.00108   0.00205   0.00326   0.00530   2.10376
   A86        2.09954   0.00134   0.00260   0.00473   0.00733   2.10687
   A87        2.09259  -0.00142  -0.00097  -0.00808  -0.00906   2.08353
   A88        2.09688   0.00155   0.00103   0.01052   0.01155   2.10843
   A89        2.09372  -0.00013  -0.00006  -0.00245  -0.00251   2.09120
   A90        2.09037  -0.00123  -0.00202  -0.00475  -0.00677   2.08360
   A91        2.09521  -0.00067   0.00032  -0.00459  -0.00428   2.09093
   A92        2.09761   0.00190   0.00170   0.00934   0.01104   2.10865
    D1       -0.92979   0.00082   0.00460   0.01299   0.01751  -0.91228
    D2       -3.03614   0.00057   0.00259   0.01762   0.02030  -3.01584
    D3        1.16609   0.00214   0.00465   0.03566   0.04002   1.20612
    D4        1.10184  -0.00096  -0.00346  -0.02221  -0.02557   1.07627
    D5       -1.05127   0.00054   0.00043  -0.01092  -0.01036  -1.06163
    D6       -3.09524   0.00049   0.00089  -0.01494  -0.01426  -3.10950
    D7        0.04379  -0.00093  -0.00511  -0.01955  -0.02492   0.01887
    D8       -3.09373  -0.00150  -0.01029  -0.03097  -0.04112  -3.13485
    D9        0.72319   0.00139   0.00428   0.00601   0.01032   0.73351
   D10        2.77116  -0.00032   0.00087  -0.01579  -0.01474   2.75642
   D11       -1.38489   0.00044   0.00591  -0.00337   0.00262  -1.38227
   D12       -2.69285   0.00231   0.00607   0.03077   0.03671  -2.65614
   D13       -0.64488   0.00060   0.00267   0.00897   0.01165  -0.63323
   D14        1.48226   0.00135   0.00770   0.02140   0.02901   1.51127
   D15       -0.67880  -0.00054  -0.00403  -0.00928  -0.01331  -0.69211
   D16        1.49120  -0.00170  -0.00758  -0.00548  -0.01289   1.47831
   D17       -2.74362  -0.00035  -0.00155   0.00020  -0.00142  -2.74504
   D18        2.73413  -0.00023  -0.00304  -0.03087  -0.03418   2.69996
   D19       -1.37905  -0.00138  -0.00659  -0.02708  -0.03376  -1.41281
   D20        0.66931  -0.00004  -0.00056  -0.02140  -0.02229   0.64702
   D21       -3.08230   0.00070   0.00438  -0.00030   0.00420  -3.07810
   D22        0.04554   0.00133   0.00618   0.02042   0.02669   0.07223
   D23       -0.21702   0.00105   0.00585   0.02192   0.02789  -0.18913
   D24        2.91081   0.00168   0.00765   0.04264   0.05038   2.96119
   D25       -0.67926   0.00162   0.00618   0.01081   0.01700  -0.66227
   D26       -2.79692   0.00195   0.00527   0.02751   0.03288  -2.76404
   D27        1.43608  -0.00014   0.00293  -0.00051   0.00243   1.43851
   D28        2.54307   0.00106   0.00464   0.00180   0.00641   2.54947
   D29        0.42541   0.00140   0.00373   0.01849   0.02229   0.44770
   D30       -1.62477  -0.00070   0.00140  -0.00953  -0.00816  -1.63293
   D31        0.08102   0.00062   0.00388   0.01700   0.02051   0.10152
   D32       -3.07739   0.00029   0.00270   0.00910   0.01152  -3.06587
   D33       -3.13992   0.00120   0.00556   0.02520   0.03050  -3.10942
   D34       -0.01514   0.00086   0.00438   0.01730   0.02151   0.00637
   D35        3.08272  -0.00010   0.00027  -0.00841  -0.00817   3.07456
   D36       -0.05953  -0.00063  -0.00365  -0.02255  -0.02654  -0.08608
   D37        0.02150  -0.00038  -0.00077  -0.01662  -0.01762   0.00388
   D38       -3.12076  -0.00092  -0.00469  -0.03076  -0.03599   3.12643
   D39       -0.00473  -0.00044  -0.00237  -0.05356  -0.05520  -0.05994
   D40       -3.12726   0.00044   0.00755  -0.00220   0.00534  -3.12192
   D41       -3.12642   0.00212   0.01310   0.03402   0.04749  -3.07893
   D42        0.03424   0.00301   0.02302   0.08538   0.10803   0.14227
   D43       -1.52904   0.00045   0.00330   0.00541   0.00893  -1.52010
   D44        2.64499   0.00140   0.00687   0.01552   0.02257   2.66755
   D45        0.61281  -0.00017   0.00108  -0.00216  -0.00084   0.61197
   D46        1.59295  -0.00211  -0.01185  -0.08079  -0.09285   1.50009
   D47       -0.51622  -0.00117  -0.00829  -0.07069  -0.07922  -0.59543
   D48       -2.54839  -0.00273  -0.01408  -0.08836  -0.10263  -2.65102
   D49        3.07366   0.00131   0.00135  -0.02476  -0.02342   3.05023
   D50       -1.07391   0.00034  -0.00333  -0.03244  -0.03586  -1.10976
   D51        0.96901   0.00100   0.00329  -0.02956  -0.02615   0.94286
   D52        0.94290   0.00015  -0.00155  -0.02214  -0.02373   0.91916
   D53        3.07852  -0.00082  -0.00623  -0.02982  -0.03617   3.04235
   D54       -1.16175  -0.00016   0.00038  -0.02695  -0.02646  -1.18821
   D55       -1.15148  -0.00069  -0.00488  -0.04630  -0.05116  -1.20264
   D56        0.98414  -0.00166  -0.00956  -0.05399  -0.06359   0.92055
   D57        3.02705  -0.00100  -0.00295  -0.05111  -0.05388   2.97317
   D58        0.81446   0.00056   0.00186   0.00108   0.00288   0.81733
   D59       -1.25566   0.00074   0.00147  -0.01227  -0.01081  -1.26647
   D60        2.96890   0.00034  -0.00062  -0.01828  -0.01879   2.95011
   D61       -1.36409  -0.00145  -0.00420  -0.01760  -0.02190  -1.38599
   D62        2.84898  -0.00126  -0.00460  -0.03095  -0.03558   2.81340
   D63        0.79035  -0.00166  -0.00669  -0.03695  -0.04357   0.74678
   D64        2.87162  -0.00092  -0.00451  -0.01516  -0.01984   2.85177
   D65        0.80150  -0.00073  -0.00491  -0.02851  -0.03353   0.76797
   D66       -1.25713  -0.00113  -0.00700  -0.03452  -0.04151  -1.29864
   D67        1.05589   0.00058   0.00312  -0.00277   0.00044   1.05633
   D68        3.13924   0.00025   0.00150  -0.00702  -0.00538   3.13386
   D69       -1.03960  -0.00029  -0.00141  -0.01413  -0.01536  -1.05496
   D70       -3.05467   0.00031   0.00102   0.00521   0.00615  -3.04851
   D71       -0.97132  -0.00002  -0.00060   0.00096   0.00033  -0.97099
   D72        1.13303  -0.00056  -0.00351  -0.00615  -0.00965   1.12338
   D73       -0.99594   0.00016   0.00126   0.00058   0.00169  -0.99425
   D74        1.08741  -0.00016  -0.00036  -0.00368  -0.00413   1.08328
   D75       -3.09143  -0.00071  -0.00326  -0.01079  -0.01411  -3.10554
   D76       -1.03572  -0.00060  -0.00348   0.01404   0.01064  -1.02508
   D77        1.09523  -0.00100  -0.00430   0.00408  -0.00021   1.09502
   D78       -3.06986   0.00147   0.00632   0.03180   0.03817  -3.03168
   D79        1.03476  -0.00015  -0.00133   0.02956   0.02827   1.06302
   D80       -3.11748  -0.00056  -0.00215   0.01960   0.01741  -3.10006
   D81       -0.99937   0.00191   0.00847   0.04732   0.05579  -0.94358
   D82        3.09674   0.00055   0.00302   0.03662   0.03967   3.13641
   D83       -1.05550   0.00014   0.00220   0.02667   0.02881  -1.02668
   D84        1.06261   0.00261   0.01282   0.05438   0.06720   1.12980
   D85       -2.88096  -0.00059  -0.00411  -0.01567  -0.01993  -2.90089
   D86        0.27716  -0.00017  -0.00280  -0.00752  -0.01025   0.26692
   D87        0.27417  -0.00121  -0.00583  -0.03597  -0.04214   0.23203
   D88       -2.85089  -0.00079  -0.00452  -0.02782  -0.03246  -2.88335
   D89       -3.13740  -0.00121  -0.00950  -0.01395  -0.02377   3.12202
   D90       -0.00012  -0.00064  -0.00433  -0.00194  -0.00615  -0.00627
   D91       -0.01278  -0.00158  -0.01073  -0.02209  -0.03319  -0.04596
   D92        3.12450  -0.00101  -0.00557  -0.01009  -0.01557   3.10893
   D93       -0.01153  -0.00038  -0.00262   0.00009  -0.00275  -0.01428
   D94        3.13051  -0.00070  -0.00410  -0.03051  -0.03454   3.09596
   D95        3.13078   0.00019   0.00162   0.01527   0.01633  -3.13608
   D96       -0.01037  -0.00012   0.00014  -0.01533  -0.01547  -0.02584
   D97       -0.00991   0.00009  -0.00149   0.02604   0.02407   0.01416
   D98       -3.13596   0.00038   0.00558  -0.00305   0.00263  -3.13333
   D99        3.13555  -0.00043  -0.00636   0.01518   0.00865  -3.13898
   D100       0.00950  -0.00015   0.00071  -0.01392  -0.01279  -0.00329
   D101      -3.12976   0.00097   0.00985  -0.01451  -0.00473  -3.13448
   D102      -0.00400   0.00064   0.00263   0.01483   0.01729   0.01329
   D103       0.01137   0.00130   0.01141   0.01755   0.02935   0.04072
   D104       3.13712   0.00097   0.00420   0.04690   0.05136  -3.09470
   D105      -0.47984   0.00340   0.02226   0.10410   0.12645  -0.35339
   D106       2.64313   0.00249   0.01258   0.05407   0.06673   2.70985
   D107       2.66222   0.00307   0.02068   0.07235   0.09415   2.75636
   D108      -0.49800   0.00217   0.01100   0.02231   0.03442  -0.46358
   D109      -1.31862  -0.00026  -0.00091  -0.01575  -0.01664  -1.33526
   D110       1.82215  -0.00027  -0.00128  -0.01555  -0.01680   1.80535
   D111       0.77510   0.00011  -0.00037  -0.01555  -0.01612   0.75898
   D112      -2.36731   0.00009  -0.00074  -0.01536  -0.01628  -2.38359
   D113       2.83692  -0.00055  -0.00130  -0.01647  -0.01760   2.81932
   D114      -0.30549  -0.00057  -0.00166  -0.01627  -0.01776  -0.32326
   D115      -0.00091  -0.00003  -0.00068   0.00047  -0.00020  -0.00111
   D116      -3.14031   0.00018   0.00057   0.00646   0.00706  -3.13325
   D117       3.14151  -0.00001  -0.00031   0.00026  -0.00005   3.14145
   D118       0.00210   0.00019   0.00094   0.00625   0.00720   0.00931
   D119       3.14062  -0.00015  -0.00033  -0.00597  -0.00631   3.13431
   D120      -0.00514  -0.00041  -0.00164  -0.01470  -0.01629  -0.02143
   D121      -0.00179  -0.00016  -0.00070  -0.00577  -0.00647  -0.00825
   D122       3.13564  -0.00043  -0.00201  -0.01450  -0.01644   3.11919
   D123      -3.14078   0.00008   0.00051   0.00239   0.00291  -3.13788
   D124       0.00220   0.00018   0.00117   0.00531   0.00648   0.00868
   D125      -0.00136  -0.00012  -0.00073  -0.00354  -0.00429  -0.00565
   D126      -3.14156  -0.00002  -0.00007  -0.00062  -0.00072   3.14090
   D127       0.00073   0.00007   0.00025   0.00259   0.00286   0.00359
   D128       3.14019  -0.00008  -0.00054  -0.00231  -0.00287   3.13732
   D129      -3.13673   0.00034   0.00155   0.01128   0.01293  -3.12380
   D130       0.00273   0.00018   0.00077   0.00639   0.00719   0.00993
   D131      -3.14055   0.00006   0.00040   0.00154   0.00194  -3.13861
   D132       0.00030   0.00002   0.00028   0.00033   0.00059   0.00088
   D133      -0.00035  -0.00004  -0.00026  -0.00138  -0.00164  -0.00199
   D134       3.14050  -0.00008  -0.00038  -0.00260  -0.00300   3.13750
   D135       3.14087  -0.00003  -0.00016  -0.00106  -0.00122   3.13965
   D136       0.00002   0.00000  -0.00004   0.00016   0.00014   0.00016
   D137       0.00140   0.00012   0.00063   0.00381   0.00444   0.00584
   D138      -3.13944   0.00015   0.00075   0.00503   0.00580  -3.13364
         Item               Value     Threshold  Converged?
 Maximum Force            0.014370     0.000450     NO 
 RMS     Force            0.003093     0.000300     NO 
 Maximum Displacement     0.441452     0.001800     NO 
 RMS     Displacement     0.114902     0.001200     NO 
 Predicted change in Energy=-8.418362D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.244789    1.727947    1.152035
      2          9           0       -7.444613   -0.004472   -2.687778
      3          8           0        5.292969   -2.115311   -0.286995
      4          8           0        4.055679    2.336553    0.387695
      5          8           0        1.418800    2.960279    0.517157
      6          8           0       -1.027764    2.032586    0.835037
      7          8           0       -1.793376   -2.063034    0.548142
      8          7           0        4.676183    0.214967   -0.207238
      9          7           0        2.045802   -0.676063    0.509860
     10          7           0       -2.650896   -0.179703    1.520895
     11          6           0        4.260245   -1.149898   -0.491245
     12          6           0        5.992772    0.650767   -0.656596
     13          6           0        7.033346   -0.461833   -0.461962
     14          6           0        3.142834   -1.612302    0.485624
     15          6           0        6.496057   -1.782373   -0.978034
     16          6           0        3.736090    1.140008    0.202391
     17          6           0        2.325794    0.697780    0.435771
     18          6           0        6.009374    1.135761   -2.106961
     19          6           0        0.763064   -1.100468    0.684157
     20          6           0        1.296721    1.613467    0.547971
     21          6           0       -0.301235   -0.239162    0.790130
     22          6           0       -0.118412    1.194558    0.739327
     23          6           0       -1.636051   -0.876054    0.916228
     24          6           0       -3.955108   -0.746579    1.695047
     25          6           0       -4.877812   -0.550215    0.527166
     26          6           0       -5.487956    0.699236    0.308103
     27          6           0       -5.141270   -1.595962   -0.352788
     28          6           0       -6.358987    0.893698   -0.772146
     29          6           0       -5.999870   -1.427244   -1.431169
     30          6           0       -6.608282   -0.179044   -1.638406
     31          1           0        3.912973   -1.212136   -1.570757
     32          1           0        6.284319    1.530312    0.000433
     33          1           0        7.258807   -0.567860    0.635499
     34          1           0        7.980828   -0.186929   -0.989407
     35          1           0        2.784833   -2.629720    0.158950
     36          1           0        3.581680   -1.705681    1.524166
     37          1           0        6.296003   -1.737981   -2.083698
     38          1           0        7.184995   -2.640022   -0.749402
     39          1           0        5.321853    2.010964   -2.228472
     40          1           0        7.048017    1.456829   -2.366447
     41          1           0        5.694217    0.326836   -2.811988
     42          1           0        0.605329   -2.201836    0.719875
     43          1           0        2.347584    3.238643    0.385347
     44          1           0       -2.515561    0.778702    1.754466
     45          1           0       -4.427727   -0.256265    2.599007
     46          1           0       -3.845163   -1.854266    1.896964
     47          1           0       -4.647717   -2.570442   -0.195802
     48          1           0       -6.833525    1.871879   -0.938282
     49          1           0       -6.201451   -2.256215   -2.125967
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.752333   0.000000
     3  O   11.308659  13.132608   0.000000
     4  O    9.351648  12.132422   4.669602   0.000000
     5  O    6.806256   9.880357   6.435640   2.712735   0.000000
     6  O    4.239881   7.598407   7.643014   5.112133   2.635779
     7  O    5.162216   6.829740   7.135578   7.320762   5.962609
     8  N   10.127310  12.373962   2.411842   2.289126   4.321115
     9  N    7.703529  10.037126   3.640125   3.623587   3.690009
    10  N    3.240905   6.381486   8.373770   7.252161   5.237308
    11  C   10.066182  11.964132   1.428376   3.601350   5.097474
    12  C   11.433032  13.605821   2.877067   2.772137   5.256687
    13  C   12.575878  14.655195   2.406972   4.173653   6.647756
    14  C    9.052822  11.169138   2.339452   4.054175   4.886899
    15  C   12.438126  14.157204   1.426816   4.978575   7.106819
    16  C    9.050065  11.604785   3.641493   1.252275   2.963494
    17  C    7.673852  10.281565   4.152108   2.383357   2.438886
    18  C   11.731492  13.514705   3.794073   3.388529   5.593589
    19  C    6.656811   8.940756   4.742687   4.768890   4.116739
    20  C    6.570339   9.460377   5.529100   2.856640   1.352685
    21  C    5.332843   7.948508   5.997937   5.077299   3.642726
    22  C    5.170548   8.176548   6.425855   4.341755   2.351627
    23  C    4.456389   6.891147   7.141066   6.557132   4.920246
    24  C    2.842783   5.651241   9.556612   8.682602   6.633784
    25  C    2.390639   4.149960  10.322653   9.389364   7.209091
    26  C    1.352626   3.646782  11.158143   9.683394   7.270439
    27  C    3.650147   3.645602  10.447363  10.029799   8.034342
    28  C    2.374843   2.378012  12.043986  10.577918   8.150278
    29  C    4.147086   2.385504  11.371490  10.889835   8.836458
    30  C    3.644487   1.353184  12.133227  11.142413   8.884584
    31  H    9.996113  11.476104   2.090014   4.055748   5.290494
    32  H   11.588166  14.073579   3.788926   2.401423   5.097558
    33  H   12.723106  15.084831   2.666480   4.330941   6.824035
    34  H   13.534011  15.519729   3.381808   4.865301   7.432016
    35  H    9.189684  10.937886   2.598890   5.131397   5.765626
    36  H    9.478124  11.925340   2.525195   4.225624   5.240544
    37  H   12.476878  13.862701   2.092032   5.265801   7.254323
    38  H   13.311429  14.990959   2.017153   5.987646   8.137355
    39  H   11.097830  12.932734   4.560297   2.924642   4.865542
    40  H   12.789304  14.569660   4.490491   4.160925   6.501048
    41  H   11.719148  13.143593   3.535629   4.118463   6.024734
    42  H    7.060724   9.013438   4.795335   5.710712   5.229748
    43  H    7.779084  10.763319   6.147532   1.931673   0.978520
    44  H    2.951724   6.681500   8.574148   6.890295   4.665770
    45  H    2.588130   6.092217  10.309073   9.142253   6.990145
    46  H    3.917413   6.115361   9.399110   9.069960   7.265880
    47  H    4.544151   4.540570   9.951517  10.008405   8.240134
    48  H    2.629491   2.637207  12.781773  10.979477   8.450076
    49  H    5.247290   2.632761  11.641450  11.516108   9.605527
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.176431   0.000000
     8  N    6.076601   6.900368   0.000000
     9  N    4.109662   4.082210   2.868287   0.000000
    10  N    2.828283   2.286596   7.538454   4.829858   0.000000
    11  C    6.312707   6.209708   1.454827   2.475983   7.263185
    12  C    7.309057   8.333079   1.457824   4.324311   8.952326
    13  C    8.537320   9.027468   2.465596   5.085856   9.889179
    14  C    5.549882   4.957140   2.483974   1.442433   6.057345
    15  C    8.628384   8.433426   2.809881   4.821050   9.616649
    16  C    4.887867   6.399533   1.381040   2.499945   6.653847
    17  C    3.631456   4.960068   2.484129   1.404040   5.168647
    18  C    7.679906   8.841084   2.496840   5.083342   9.481142
    19  C    3.611905   2.735036   4.223440   1.362319   3.633602
    20  C    2.379349   4.802641   3.734555   2.409257   4.443616
    21  C    2.385519   2.368871   5.096633   2.403750   2.461394
    22  C    1.240311   3.667964   4.984348   2.869791   2.985450
    23  C    2.972674   1.252661   6.503599   3.709605   1.371290
    24  C    4.127071   2.778764   8.890581   6.117234   1.432705
    25  C    4.646345   3.435522   9.612683   6.924779   2.466563
    26  C    4.684954   4.619272  10.188710   7.660917   3.208163
    27  C    5.612328   3.498318   9.984139   7.296874   3.423221
    28  C    5.683489   5.597342  11.070446   8.645702   4.490007
    29  C    6.467454   4.692174  10.870739   8.310518   4.635372
    30  C    6.492412   5.613709  11.381679   8.930578   5.063801
    31  H    6.381767   6.146233   2.116198   2.846519   7.328616
    32  H    7.376680   8.857837   2.087909   4.805480   9.223558
    33  H    8.687312   9.175248   2.827184   5.215641   9.956746
    34  H    9.455663  10.070694   3.419647   6.140976  10.924066
    35  H    6.060535   4.629536   3.435628   2.118037   6.115932
    36  H    5.974656   5.474628   2.807950   2.108994   6.416668
    37  H    8.739207   8.512948   3.155776   5.091014   9.770789
    38  H    9.580873   9.089977   3.839146   5.643951  10.390003
    39  H    7.050048   8.656415   2.779906   5.044906   9.078628
    40  H    8.706276   9.952613   3.439478   6.151791  10.576322
    41  H    7.835521   8.547865   2.798862   5.035019   9.416547
    42  H    4.539888   2.408847   4.824140   2.108804   3.915821
    43  H    3.612446   6.729177   3.862142   3.928294   6.161117
    44  H    2.152003   3.170525   7.475778   4.946859   0.995696
    45  H    4.462083   3.796085   9.538251   6.815228   2.079739
    46  H    4.916610   2.464292   9.017911   6.165686   2.090900
    47  H    5.945970   2.993021   9.731070   6.992125   3.556680
    48  H    6.072673   6.564762  11.651316   9.350485   5.267915
    49  H    7.343596   5.159391  11.318621   8.801230   5.497086
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.504273   0.000000
    13  C    2.857338   1.535759   0.000000
    14  C    1.554573   3.814222   4.166243   0.000000
    15  C    2.373993   2.505352   1.516191   3.662693   0.000000
    16  C    2.449396   2.463702   3.725474   2.829733   4.189407
    17  C    2.831144   3.826513   4.930687   2.450820   5.053820
    18  C    3.300641   1.529397   2.511345   4.742404   3.166519
    19  C    3.689754   5.675762   6.406081   2.442272   6.007918
    20  C    4.183136   4.942738   6.183502   3.717204   6.394803
    21  C    4.824776   6.519165   7.444018   3.720195   7.191042
    22  C    5.116974   6.292128   7.438708   4.310285   7.454036
    23  C    6.068137   7.937499   8.788028   4.854403   8.398859
    24  C    8.510849  10.317126  11.201780   7.252100  10.837208
    25  C    9.214167  11.000602  11.952485   8.090768  11.539010
    26  C    9.954179  11.521289  12.598575   8.936736  12.305653
    27  C    9.413110  11.362525  12.227815   8.326439  11.655602
    28  C   10.817730  12.354688  13.464334   9.906898  13.132247
    29  C   10.306811  12.195965  13.104813   9.343307  12.509182
    30  C   10.971937  12.666455  13.695182  10.082162  13.218564
    31  H    1.135701   2.937968   3.395454   2.232028   2.710869
    32  H    3.394430   1.135908   2.177956   4.469940   3.460652
    33  H    3.255717   2.181148   1.125386   4.249065   2.158777
    34  H    3.875334   2.182857   1.118701   5.254863   2.179476
    35  H    2.188485   4.660212   4.809899   1.126951   3.972897
    36  H    2.198005   4.015212   4.172033   1.131316   3.841937
    37  H    2.650671   2.799051   2.191405   4.069359   1.124493
    38  H    3.292609   3.501328   2.202300   4.349777   1.123597
    39  H    3.759789   2.184276   3.487763   5.024191   4.163142
    40  H    4.252421   2.164919   2.703433   5.727507   3.567181
    41  H    3.102075   2.199951   2.817427   4.598267   2.907765
    42  H    3.991465   6.249524   6.763413   2.615599   6.144878
    43  H    4.866824   4.590222   6.030574   4.916721   6.654264
    44  H    7.394205   8.844281   9.880947   6.272503   9.758838
    45  H    9.264399  10.954837  11.864568   7.976128  11.595399
    46  H    8.479228  10.468086  11.218082   7.133199  10.733667
    47  H    9.025354  11.126927  11.872839   7.878772  11.198956
    48  H   11.506638  12.887372  14.069940  10.662775  13.821465
    49  H   10.646283  12.621754  13.459145   9.723718  12.758095
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.496318   0.000000
    18  C    3.240516   4.497341   0.000000
    19  C    3.753760   2.395311   6.349396   0.000000
    20  C    2.508806   1.382050   5.430097   2.769256   0.000000
    21  C    4.306686   2.811532   7.078653   1.373248   2.458524
    22  C    3.892103   2.512584   6.756817   2.459103   1.488189
    23  C    5.782212   4.289989   8.464018   2.420739   3.864515
    24  C    8.058645   6.566709  10.830021   4.838211   5.870886
    25  C    8.784171   7.311483  11.327487   5.669825   6.542692
    26  C    9.235176   7.814793  11.756346   6.515796   6.850197
    27  C    9.305981   7.851122  11.613625   6.015142   7.249795
    28  C   10.144998   8.770568  12.442535   7.537980   7.801964
    29  C   10.200403   8.793058  12.298278   7.093566   8.148814
    30  C   10.589356   9.213508  12.694624   7.783319   8.395380
    31  H    2.950919   3.192659   3.192966   3.875440   4.395203
    32  H    2.585846   4.068483   2.161568   6.154083   5.018251
    33  H    3.938773   5.096700   3.461864   6.517722   6.349198
    34  H    4.604231   5.898580   2.623942   7.465352   7.090997
    35  H    3.888139   3.370401   5.450767   2.588823   4.513363
    36  H    3.141477   2.922067   5.210813   3.002748   4.146171
    37  H    4.479082   5.295584   2.888095   6.219393   6.568919
    38  H    5.204756   6.013102   4.181099   6.757700   7.378828
    39  H    3.030231   4.218887   1.119566   6.240750   4.905947
    40  H    4.203352   5.543282   1.117676   7.439529   6.449479
    41  H    3.685375   4.693806   1.118368   6.210998   5.681787
    42  H    4.608403   3.383561   6.952284   1.113179   3.881251
    43  H    2.523032   2.541457   4.903306   4.629025   1.942153
    44  H    6.451560   5.018388   9.365502   3.927623   4.084845
    45  H    8.622138   7.155406  11.533297   5.596753   6.361757
    46  H    8.325422   6.835842  11.049144   4.824404   6.346962
    47  H    9.176830   7.727225  11.443865   5.675535   7.307163
    48  H   10.656150   9.335934  12.916955   8.317170   8.269016
    49  H   10.756873   9.380965  12.673204   7.598488   8.851383
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.446222   0.000000
    23  C    1.484340   2.573316   0.000000
    24  C    3.798306   4.404729   2.449764   0.000000
    25  C    4.594667   5.073572   3.281243   1.501295   0.000000
    26  C    5.292921   5.409556   4.205772   2.522621   1.407619
    27  C    5.154911   5.848830   3.796739   2.514370   1.391875
    28  C    6.357707   6.428051   5.318717   3.815257   2.442739
    29  C    6.230582   6.795325   4.985680   3.797050   2.421419
    30  C    6.758716   7.046900   5.633387   4.298062   2.796783
    31  H    4.927475   5.232660   6.090133   8.531642   9.061861
    32  H    6.864706   6.453966   8.328358  10.625527  11.366584
    33  H    7.568764   7.585530   8.904622  11.265276  12.137115
    34  H    8.471248   8.396113   9.828057  12.246879  12.952861
    35  H    3.954361   4.836400   4.815915   7.164678   7.948337
    36  H    4.215035   4.766345   5.318138   7.599490   8.596053
    37  H    7.350435   7.596971   8.524081  10.970280  11.536097
    38  H    8.011113   8.382128   9.148594  11.561243  12.308869
    39  H    6.767137   6.250667   8.163115  10.443181  10.871355
    40  H    8.176300   7.814879   9.572427  11.933964  12.434896
    41  H    7.017197   6.866690   8.311400  10.703973  11.121464
    42  H    2.163073   3.472704   2.611521   4.885316   5.729732
    43  H    4.390355   3.222534   5.751688   7.571078   8.159774
    44  H    2.620922   2.636241   2.052899   2.098167   2.975318
    45  H    4.505581   4.912585   3.318031   1.131777   2.140446
    46  H    4.048835   4.952184   2.607473   1.131296   2.154823
    47  H    5.029794   5.963580   3.630109   2.716891   2.157995
    48  H    7.079175   6.954558   6.164744   4.698513   3.440769
    49  H    6.883653   7.557851   5.657091   4.682436   3.420756
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.413483   0.000000
    28  C    1.401231   2.803052   0.000000
    29  C    2.794465   1.388729   2.439272   0.000000
    30  C    2.411514   2.410932   1.401189   1.403964   0.000000
    31  H    9.775526   9.143855  10.515963   9.916160  10.572069
    32  H   11.805584  11.850842  12.682877  12.716051  13.108274
    33  H   12.813769  12.481811  13.768149  13.446270  14.057665
    34  H   13.560124  13.212877  14.382116  14.042559  14.603540
    35  H    8.918701   8.009597   9.843316   9.008076   9.872533
    36  H    9.461539   8.923276  10.528375  10.030835  10.778117
    37  H   12.268757  11.568381  12.992101  12.317096  13.005734
    38  H   13.148104  12.376760  13.997398  13.258066  14.039274
    39  H   11.180644  11.225197  11.824179  11.859105  12.143822
    40  H   12.840475  12.726079  13.513204  13.395522  13.773185
    41  H   11.615276  11.276196  12.237729  11.905256  12.368697
    42  H    6.761205   5.877167   7.765961   6.989681   7.854257
    43  H    8.237126   8.944338   9.090817   9.733973   9.797127
    44  H    3.306571   4.119938   4.600969   5.211034   5.401779
    45  H    2.699132   3.319190   4.051772   4.481645   4.766178
    46  H    3.426897   2.609214   4.582005   3.987679   4.789576
    47  H    3.413314   1.103563   3.906519   2.159017   3.412288
    48  H    2.176953   3.902877   1.099829   3.438332   2.178805
    49  H    3.894671   2.168890   3.432143   1.100261   2.172065
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.951322   0.000000
    33  H    4.059219   2.399013   0.000000
    34  H    4.235146   2.608992   1.818445   0.000000
    35  H    2.504822   5.438511   4.949223   5.855281   0.000000
    36  H    3.151490   4.483043   3.950395   5.289344   1.831018
    37  H    2.493682   3.876271   3.112910   2.538085   4.260631
    38  H    3.663279   4.331877   2.493442   2.590100   4.492954
    39  H    3.578533   2.474951   4.313288   3.665537   5.802775
    40  H    4.193447   2.488123   3.627049   2.338443   6.422792
    41  H    2.661187   3.115492   3.890192   2.968897   5.102177
    42  H    4.143309   6.833554   6.851698   7.834506   2.290842
    43  H    5.107467   4.308647   6.218693   6.734829   5.888983
    44  H    7.506437   9.004413   9.929934  10.891991   6.500553
    45  H    9.373788  11.166574  11.854430  12.917188   7.975474
    46  H    8.522095  10.847056  11.249190  12.286790   6.897743
    47  H    8.776155  11.677504  12.102342  12.875988   7.441247
    48  H   11.198142  13.155824  14.388291  14.956817  10.676194
    49  H   10.183317  13.219449  13.843944  14.377439   9.279744
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.515005   0.000000
    38  H    4.361878   1.839655   0.000000
    39  H    5.560929   3.876147   5.224042   0.000000
    40  H    6.095395   3.294281   4.406562   1.818171   0.000000
    41  H    5.234135   2.270688   3.908827   1.820833   1.818837
    42  H    3.122775   6.360735   6.755945   6.977537   8.026173
    43  H    5.221709   6.815642   7.697201   4.145542   5.730733
    44  H    6.587985   9.935233  10.585736   8.877349  10.435699
    45  H    8.210158  11.794981  12.318663  11.113019  12.620742
    46  H    7.437678  10.895064  11.370358  10.770023  12.157360
    47  H    8.451572  11.136522  11.845859  11.158555  12.558695
    48  H   11.284462  13.664830  14.727927  12.224449  13.960987
    49  H   10.456396  12.508266  13.462510  12.288444  13.762011
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.690666   0.000000
    43  H    5.468228   5.722427   0.000000
    44  H    9.405165   4.437785   5.619251   0.000000
    45  H   11.492285   5.713846   7.938483   2.332549   0.000000
    46  H   10.859613   4.616624   8.159217   2.953077   1.840068
    47  H   11.054150   5.344981   9.111391   4.423392   3.635212
    48  H   12.760966   8.641828   9.376183   5.204876   4.777999
    49  H   12.192198   7.377942  10.468342   6.152582   5.428746
                   46         47         48         49
    46  H    0.000000
    47  H    2.353013   0.000000
    48  H    5.554555   5.006321   0.000000
    49  H    4.679491   2.497673   4.341805   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.340485    1.898471   -0.738924
      2          9           0        7.506332   -0.569235    2.696801
      3          8           0       -5.204170   -2.152170   -0.201965
      4          8           0       -3.967869    2.344209    0.041579
      5          8           0       -1.330910    2.980454    0.065393
      6          8           0        1.120120    2.134609   -0.408245
      7          8           0        1.889746   -1.935601   -0.940828
      8          7           0       -4.590517    0.146606    0.193054
      9          7           0       -1.951918   -0.583339   -0.662544
     10          7           0        2.753410    0.104262   -1.507898
     11          6           0       -4.175052   -1.247609    0.201698
     12          6           0       -5.912067    0.483855    0.707853
     13          6           0       -6.948884   -0.566830    0.284027
     14          6           0       -3.047577   -1.505108   -0.837145
     15          6           0       -6.414367   -1.964180    0.530078
     16          6           0       -3.648083    1.134714   -0.013664
     17          6           0       -2.234886    0.747839   -0.317259
     18          6           0       -5.943353    0.668235    2.225773
     19          6           0       -0.666869   -0.964560   -0.905923
     20          6           0       -1.206308    1.667128   -0.233611
     21          6           0        0.396965   -0.099807   -0.826736
     22          6           0        0.211286    1.294673   -0.491315
     23          6           0        1.733982   -0.698879   -1.064990
     24          6           0        4.060167   -0.416573   -1.779489
     25          6           0        4.971326   -0.458606   -0.587050
     26          6           0        5.577271    0.721380   -0.116035
     27          6           0        5.228085   -1.659614    0.067908
     28          6           0        6.437600    0.695068    0.989672
     29          6           0        6.076044   -1.710769    1.166505
     30          6           0        6.680372   -0.529637    1.625666
     31          1           0       -3.838024   -1.525108    1.250136
     32          1           0       -6.198773    1.477351    0.237691
     33          1           0       -7.163655   -0.450617   -0.814546
     34          1           0       -7.901825   -0.402973    0.846652
     35          1           0       -2.691031   -2.567466   -0.717611
     36          1           0       -3.476309   -1.388253   -1.877534
     37          1           0       -6.224978   -2.142415    1.624084
     38          1           0       -7.099662   -2.758378    0.127472
     39          1           0       -5.258480    1.501106    2.526942
     40          1           0       -6.984964    0.931066    2.534261
     41          1           0       -5.633616   -0.265705    2.757343
     42          1           0       -0.506972   -2.036453   -1.160180
     43          1           0       -2.261374    3.227013    0.241309
     44          1           0        2.618727    1.090074   -1.545893
     45          1           0        4.540602    0.244875   -2.562169
     46          1           0        3.953998   -1.461258   -2.200429
     47          1           0        4.737674   -2.582692   -0.286034
     48          1           0        6.908903    1.619943    1.353136
     49          1           0        6.272342   -2.662264    1.682933
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3780707      0.0557860      0.0534605
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1601.1742907305 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.327188365645     A.U. after   15 cycles
             Convg  =    0.9043D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000711022    0.002470599    0.001743913
      2        9          -0.001483306    0.000160604   -0.001817295
      3        8           0.001443839   -0.001413305   -0.002049103
      4        8           0.002740385   -0.001498656   -0.001440935
      5        8           0.002389452    0.002958117   -0.001134845
      6        8           0.002237894    0.000794428    0.000228276
      7        8          -0.001636039   -0.005873820   -0.002142532
      8        7           0.001563512   -0.000424816   -0.003825478
      9        7          -0.000343759   -0.002496228    0.000854052
     10        7           0.000296967    0.001964721    0.005752327
     11        6          -0.001822192    0.000335516    0.000039500
     12        6           0.000948023    0.000894973    0.001236196
     13        6           0.001339224   -0.001303755    0.002222691
     14        6          -0.000079306   -0.003128351    0.001944672
     15        6           0.002706914   -0.001448103   -0.000453301
     16        6          -0.003211083    0.004104292    0.003889950
     17        6           0.000312483    0.006158281   -0.001012347
     18        6          -0.000701933    0.000615544   -0.000796848
     19        6           0.006059450   -0.005827118   -0.002019471
     20        6           0.006747721    0.001246453    0.000933712
     21        6          -0.005721150    0.001185958    0.000042332
     22        6          -0.007424630    0.001835465    0.000349719
     23        6           0.002502196   -0.000557181    0.002030420
     24        6          -0.002767271   -0.001169568    0.001599635
     25        6           0.001567412   -0.000608902    0.002369108
     26        6          -0.000263707    0.002460853    0.001761308
     27        6           0.001326648   -0.004352479   -0.000804969
     28        6          -0.001953744    0.003811838   -0.000681946
     29        6          -0.000197080   -0.003802059   -0.002085855
     30        6          -0.002274684    0.000467012   -0.003017403
     31        1           0.000728440   -0.000983809    0.001214896
     32        1          -0.000235999   -0.000753271   -0.000411848
     33        1           0.000463989    0.000720375   -0.002233321
     34        1          -0.000968101   -0.000141323   -0.000292474
     35        1           0.000072537    0.001394876   -0.000466394
     36        1          -0.000384446   -0.000321207   -0.001444076
     37        1           0.000525169   -0.000266174    0.001232763
     38        1          -0.000573204    0.001087759    0.000368266
     39        1           0.001157559   -0.001444380   -0.000197761
     40        1          -0.001183774   -0.000025351   -0.000183006
     41        1           0.000619301    0.001466764    0.000889126
     42        1          -0.000617251    0.000439311    0.000079430
     43        1          -0.003837855   -0.000747547    0.000656528
     44        1          -0.002151186    0.001495863   -0.002575029
     45        1           0.001085199   -0.000795038   -0.000415087
     46        1          -0.000212044    0.001047230   -0.000396741
     47        1           0.000341567    0.000217080    0.000075661
     48        1           0.000210952   -0.000419968    0.000033465
     49        1          -0.000054115    0.000468498    0.000350119
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007424630 RMS     0.002135741

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.009226856 RMS     0.001584823
 Search for a local minimum.
 Step number   3 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -7.80D-03 DEPred=-8.42D-03 R= 9.27D-01
 SS=  1.41D+00  RLast= 4.75D-01 DXNew= 8.4853D-01 1.4259D+00
 Trust test= 9.27D-01 RLast= 4.75D-01 DXMaxT set to 8.49D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00320   0.00683   0.00744   0.00868   0.00904
     Eigenvalues ---    0.01069   0.01078   0.01086   0.01175   0.01215
     Eigenvalues ---    0.01395   0.01405   0.01532   0.01584   0.01596
     Eigenvalues ---    0.01624   0.01656   0.01734   0.01812   0.01998
     Eigenvalues ---    0.02034   0.02096   0.02155   0.02155   0.02155
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02158
     Eigenvalues ---    0.02290   0.02445   0.03279   0.03806   0.04131
     Eigenvalues ---    0.04735   0.04771   0.04873   0.04992   0.05025
     Eigenvalues ---    0.05345   0.05520   0.05557   0.05789   0.05803
     Eigenvalues ---    0.06123   0.06309   0.06649   0.06748   0.07655
     Eigenvalues ---    0.07950   0.08477   0.09214   0.10013   0.10293
     Eigenvalues ---    0.11564   0.11983   0.13455   0.14907   0.15350
     Eigenvalues ---    0.15713   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16034   0.16436   0.17024   0.17106
     Eigenvalues ---    0.19493   0.20041   0.21361   0.22093   0.22144
     Eigenvalues ---    0.22365   0.23486   0.23560   0.24268   0.24649
     Eigenvalues ---    0.24810   0.24973   0.24985   0.24998   0.24999
     Eigenvalues ---    0.25000   0.25000   0.25162   0.25298   0.27948
     Eigenvalues ---    0.28449   0.29087   0.29563   0.30416   0.31423
     Eigenvalues ---    0.32200   0.32942   0.33315   0.33857   0.33903
     Eigenvalues ---    0.33912   0.33968   0.34029   0.34101   0.34134
     Eigenvalues ---    0.34208   0.34219   0.34237   0.34255   0.34265
     Eigenvalues ---    0.34287   0.35031   0.35165   0.35280   0.35324
     Eigenvalues ---    0.35500   0.36500   0.38889   0.38946   0.39322
     Eigenvalues ---    0.40872   0.42160   0.42497   0.42596   0.44658
     Eigenvalues ---    0.44787   0.46154   0.46463   0.46474   0.46614
     Eigenvalues ---    0.48353   0.48769   0.51011   0.51105   0.53945
     Eigenvalues ---    0.57050   0.57315   0.67429   0.89215   0.90587
     Eigenvalues ---    0.928971000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.07311283D-03 EMin= 3.19906586D-03
 Quartic linear search produced a step of -0.01296.
 Iteration  1 RMS(Cart)=  0.06550755 RMS(Int)=  0.00124021
 Iteration  2 RMS(Cart)=  0.00313915 RMS(Int)=  0.00025469
 Iteration  3 RMS(Cart)=  0.00000484 RMS(Int)=  0.00025468
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025468
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55609   0.00309  -0.00003   0.00422   0.00419   2.56028
    R2        2.55715   0.00235  -0.00005   0.00314   0.00309   2.56024
    R3        2.69924   0.00359   0.00009   0.00769   0.00777   2.70701
    R4        2.69629   0.00115  -0.00004   0.00392   0.00382   2.70011
    R5        2.36646  -0.00054  -0.00021   0.00084   0.00066   2.36712
    R6        3.65033   0.00186  -0.00198   0.03898   0.03714   3.68747
    R7        2.55620   0.00137   0.00021   0.00194   0.00210   2.55830
    R8        1.84913  -0.00263  -0.00009  -0.00481  -0.00480   1.84433
    R9        2.34385  -0.00092  -0.00009  -0.00107  -0.00105   2.34280
   R10        4.06670   0.00111  -0.00095   0.00069   0.00041   4.06711
   R11        2.36719   0.00640  -0.00018   0.00793   0.00774   2.37493
   R12        2.74922   0.00194   0.00021   0.00248   0.00275   2.75197
   R13        2.75489   0.00166   0.00019   0.00147   0.00172   2.75661
   R14        2.60979   0.00505   0.00020   0.00910   0.00935   2.61914
   R15        2.72580   0.00307   0.00016   0.00703   0.00715   2.73296
   R16        2.65325   0.00632  -0.00009   0.01374   0.01373   2.66698
   R17        2.57441   0.00338   0.00037   0.00302   0.00343   2.57784
   R18        2.59136   0.00643   0.00019   0.01188   0.01181   2.60317
   R19        2.70742   0.00347   0.00020   0.00623   0.00644   2.71386
   R20        1.88159   0.00116   0.00027  -0.00185  -0.00119   1.88040
   R21        2.93772   0.00228  -0.00014   0.00534   0.00519   2.94291
   R22        2.14616  -0.00132  -0.00040  -0.00094  -0.00134   2.14483
   R23        2.90216   0.00166  -0.00007   0.00536   0.00529   2.90746
   R24        2.89014   0.00047   0.00012  -0.00031  -0.00019   2.88996
   R25        2.14655  -0.00088  -0.00043   0.00098   0.00055   2.14710
   R26        2.86519  -0.00001   0.00014  -0.00228  -0.00216   2.86302
   R27        2.12667  -0.00215  -0.00026  -0.00451  -0.00478   2.12190
   R28        2.11404  -0.00072  -0.00022  -0.00065  -0.00087   2.11316
   R29        2.12963  -0.00115  -0.00027  -0.00171  -0.00198   2.12765
   R30        2.13788  -0.00145  -0.00032  -0.00216  -0.00247   2.13541
   R31        2.12498  -0.00132  -0.00029  -0.00189  -0.00217   2.12281
   R32        2.12329  -0.00111  -0.00029  -0.00118  -0.00147   2.12182
   R33        2.82763   0.00145   0.00041  -0.00116  -0.00082   2.82681
   R34        2.61170   0.00001  -0.00017   0.00000  -0.00024   2.61146
   R35        2.11567  -0.00182  -0.00022  -0.00397  -0.00418   2.11149
   R36        2.11210  -0.00106  -0.00021  -0.00172  -0.00193   2.11017
   R37        2.11341  -0.00180  -0.00021  -0.00395  -0.00416   2.10925
   R38        2.59506   0.00923  -0.00013   0.01405   0.01386   2.60893
   R39        2.10360  -0.00034  -0.00026   0.00063   0.00037   2.10397
   R40        2.81227   0.00789   0.00003   0.02374   0.02373   2.83600
   R41        2.73296   0.00521   0.00072   0.00886   0.00903   2.74199
   R42        2.80500   0.00489   0.00019   0.00951   0.00907   2.81406
   R43        2.83704   0.00300   0.00014   0.00630   0.00643   2.84347
   R44        2.13875  -0.00113  -0.00038  -0.00042  -0.00080   2.13795
   R45        2.13784  -0.00112  -0.00037  -0.00043  -0.00080   2.13704
   R46        2.66001   0.00574   0.00008   0.00874   0.00883   2.66884
   R47        2.63026   0.00518   0.00013   0.00866   0.00879   2.63905
   R48        2.64794   0.00524   0.00012   0.00770   0.00783   2.65577
   R49        2.62432   0.00400   0.00016   0.00587   0.00603   2.63034
   R50        2.08543  -0.00003  -0.00019   0.00146   0.00127   2.08670
   R51        2.64786   0.00500   0.00012   0.00728   0.00739   2.65526
   R52        2.07838  -0.00047  -0.00011  -0.00100  -0.00111   2.07727
   R53        2.65311   0.00470   0.00010   0.00654   0.00663   2.65974
   R54        2.07919  -0.00056  -0.00013  -0.00085  -0.00098   2.07822
    A1        1.96348   0.00120   0.00007   0.01447   0.01439   1.97787
    A2        1.95193  -0.00167  -0.00046   0.00129   0.00065   1.95257
    A3        2.06972  -0.00017  -0.00001  -0.00074  -0.00091   2.06882
    A4        2.08482   0.00057   0.00020   0.00738   0.00730   2.09212
    A5        2.10129  -0.00029  -0.00026   0.00111   0.00074   2.10203
    A6        2.07437  -0.00030   0.00019   0.00128   0.00132   2.07568
    A7        2.11304  -0.00024  -0.00003  -0.00571  -0.00551   2.10753
    A8        2.09365   0.00054  -0.00017   0.00454   0.00430   2.09795
    A9        2.12512   0.00092   0.00029  -0.00423  -0.00479   2.12033
   A10        2.08476  -0.00004  -0.00004   0.00613   0.00418   2.08895
   A11        2.06697  -0.00104  -0.00017  -0.01152  -0.01249   2.05448
   A12        1.98173  -0.00084  -0.00015  -0.00024  -0.00042   1.98131
   A13        1.80163   0.00140   0.00039   0.00227   0.00272   1.80436
   A14        1.89648  -0.00037   0.00012  -0.00758  -0.00746   1.88903
   A15        1.94109   0.00007  -0.00011   0.00718   0.00689   1.94798
   A16        1.90117   0.00017  -0.00022   0.00309   0.00293   1.90410
   A17        1.94036  -0.00042  -0.00001  -0.00539  -0.00535   1.93501
   A18        1.93509   0.00053   0.00005   0.00670   0.00676   1.94185
   A19        1.97895  -0.00055  -0.00038   0.00170   0.00127   1.98022
   A20        1.85978  -0.00004   0.00022  -0.00499  -0.00475   1.85503
   A21        1.92045   0.00032   0.00018   0.00178   0.00192   1.92236
   A22        1.88993  -0.00032  -0.00001  -0.00385  -0.00383   1.88611
   A23        1.87569   0.00003  -0.00006  -0.00219  -0.00225   1.87344
   A24        1.92595   0.00059   0.00002   0.00761   0.00746   1.93341
   A25        1.90455  -0.00053  -0.00016   0.00080   0.00064   1.90518
   A26        1.91355   0.00003   0.00024  -0.00648  -0.00619   1.90736
   A27        1.89744   0.00037  -0.00007   0.00578   0.00570   1.90314
   A28        1.93230  -0.00048   0.00008  -0.00645  -0.00629   1.92601
   A29        1.88941   0.00001  -0.00012  -0.00123  -0.00137   1.88804
   A30        1.94353   0.00079  -0.00023   0.01183   0.01136   1.95489
   A31        1.92757   0.00003   0.00013  -0.00427  -0.00404   1.92353
   A32        1.91046  -0.00038  -0.00007   0.00156   0.00157   1.91203
   A33        1.89096  -0.00051   0.00021  -0.00859  -0.00824   1.88272
   A34        1.89925  -0.00022   0.00031  -0.00576  -0.00547   1.89379
   A35        1.89106   0.00028  -0.00035   0.00498   0.00458   1.89563
   A36        1.91472  -0.00008  -0.00018   0.00891   0.00849   1.92321
   A37        1.91284  -0.00028   0.00010  -0.00429  -0.00408   1.90876
   A38        1.81352   0.00050   0.00052  -0.00375  -0.00316   1.81036
   A39        1.94264  -0.00016   0.00020  -0.00451  -0.00427   1.93837
   A40        1.95872  -0.00010  -0.00029  -0.00008  -0.00030   1.95842
   A41        1.91696   0.00015  -0.00033   0.00377   0.00341   1.92037
   A42        2.10618  -0.00189   0.00028  -0.01315  -0.01276   2.09342
   A43        2.09422   0.00178   0.00009   0.00754   0.00744   2.10166
   A44        2.08275   0.00012  -0.00037   0.00578   0.00526   2.08801
   A45        2.07759  -0.00063  -0.00005  -0.00216  -0.00214   2.07544
   A46        2.08925   0.00023   0.00038  -0.00623  -0.00572   2.08352
   A47        2.11606   0.00040  -0.00033   0.00830   0.00777   2.12383
   A48        1.92214   0.00038   0.00008   0.00148   0.00155   1.92369
   A49        1.89795   0.00063   0.00026   0.00147   0.00173   1.89968
   A50        1.94486   0.00024   0.00005   0.00112   0.00116   1.94602
   A51        1.89749  -0.00050  -0.00011  -0.00207  -0.00218   1.89531
   A52        1.90071  -0.00037  -0.00023  -0.00039  -0.00062   1.90009
   A53        1.90001  -0.00042  -0.00006  -0.00172  -0.00177   1.89823
   A54        2.14627   0.00026   0.00025   0.00375   0.00364   2.14990
   A55        2.03281   0.00059  -0.00054   0.00761   0.00725   2.04006
   A56        2.10395  -0.00084   0.00029  -0.01123  -0.01078   2.09318
   A57        2.20264  -0.00125  -0.00025   0.00192   0.00146   2.20410
   A58        1.94874   0.00074   0.00062  -0.00615  -0.00524   1.94350
   A59        2.13174   0.00052  -0.00036   0.00439   0.00385   2.13558
   A60        2.11893  -0.00232  -0.00050  -0.00573  -0.00580   2.11313
   A61        2.02016   0.00280   0.00053  -0.00538  -0.00369   2.01647
   A62        2.14365  -0.00047  -0.00002   0.01095   0.00934   2.15299
   A63        2.11403  -0.00159   0.00005  -0.01264  -0.01189   2.10213
   A64        2.18270   0.00081  -0.00045   0.01341   0.01216   2.19486
   A65        1.98644   0.00077   0.00040  -0.00068  -0.00031   1.98614
   A66        2.11508   0.00000   0.00044  -0.00770  -0.00696   2.10812
   A67        2.08812   0.00156   0.00030  -0.00295  -0.00235   2.08577
   A68        2.07726  -0.00145  -0.00071   0.01475   0.01188   2.08914
   A69        1.99673   0.00112  -0.00031   0.00850   0.00819   2.00492
   A70        1.88159  -0.00056  -0.00002  -0.00314  -0.00316   1.87843
   A71        1.89720  -0.00040   0.00001  -0.00173  -0.00173   1.89547
   A72        1.88390  -0.00004   0.00030  -0.00218  -0.00188   1.88202
   A73        1.90354  -0.00015   0.00026  -0.00201  -0.00176   1.90179
   A74        1.89886  -0.00001  -0.00025   0.00030   0.00005   1.89891
   A75        2.09852   0.00053   0.00000   0.00174   0.00174   2.10026
   A76        2.10583  -0.00015  -0.00013   0.00111   0.00097   2.10680
   A77        2.07884  -0.00038   0.00013  -0.00285  -0.00272   2.07612
   A78        2.09445   0.00037   0.00009  -0.00003   0.00006   2.09451
   A79        2.07968   0.00018   0.00006  -0.00002   0.00003   2.07971
   A80        2.10902  -0.00055  -0.00015   0.00007  -0.00008   2.10894
   A81        2.11376   0.00037  -0.00012   0.00238   0.00226   2.11601
   A82        2.08157  -0.00050   0.00020  -0.00462  -0.00442   2.07716
   A83        2.08777   0.00013  -0.00008   0.00222   0.00214   2.08991
   A84        2.07255   0.00073   0.00016   0.00149   0.00165   2.07420
   A85        2.10376  -0.00034  -0.00007  -0.00072  -0.00079   2.10297
   A86        2.10687  -0.00040  -0.00009  -0.00077  -0.00086   2.10600
   A87        2.08353   0.00053   0.00012   0.00015   0.00026   2.08379
   A88        2.10843  -0.00013  -0.00015   0.00192   0.00178   2.11020
   A89        2.09120  -0.00039   0.00003  -0.00208  -0.00204   2.08916
   A90        2.08360   0.00052   0.00009   0.00121   0.00130   2.08490
   A91        2.09093   0.00019   0.00006   0.00007   0.00013   2.09106
   A92        2.10865  -0.00070  -0.00014  -0.00128  -0.00142   2.10723
    D1       -0.91228   0.00081  -0.00023   0.01610   0.01587  -0.89641
    D2       -3.01584   0.00027  -0.00026   0.00606   0.00595  -3.00989
    D3        1.20612   0.00021  -0.00052   0.01446   0.01401   1.22013
    D4        1.07627  -0.00080   0.00033  -0.02997  -0.02970   1.04657
    D5       -1.06163  -0.00037   0.00013  -0.02735  -0.02721  -1.08884
    D6       -3.10950  -0.00067   0.00018  -0.02774  -0.02762  -3.13712
    D7        0.01887  -0.00040   0.00032  -0.02047  -0.02014  -0.00128
    D8       -3.13485  -0.00017   0.00053  -0.00618  -0.00567  -3.14051
    D9        0.73351  -0.00088  -0.00013  -0.00325  -0.00337   0.73013
   D10        2.75642   0.00041   0.00019   0.00431   0.00448   2.76090
   D11       -1.38227   0.00004  -0.00003   0.00437   0.00433  -1.37794
   D12       -2.65614  -0.00045  -0.00048   0.03138   0.03099  -2.62515
   D13       -0.63323   0.00083  -0.00015   0.03894   0.03884  -0.59439
   D14        1.51127   0.00046  -0.00038   0.03900   0.03869   1.54996
   D15       -0.69211   0.00003   0.00017  -0.00033  -0.00016  -0.69227
   D16        1.47831   0.00046   0.00017   0.00859   0.00872   1.48703
   D17       -2.74504   0.00016   0.00002   0.00362   0.00361  -2.74143
   D18        2.69996  -0.00052   0.00044  -0.03621  -0.03569   2.66427
   D19       -1.41281  -0.00009   0.00044  -0.02729  -0.02680  -1.43961
   D20        0.64702  -0.00040   0.00029  -0.03226  -0.03192   0.61511
   D21       -3.07810   0.00004  -0.00005   0.00955   0.00933  -3.06877
   D22        0.07223  -0.00045  -0.00035  -0.01357  -0.01397   0.05826
   D23       -0.18913   0.00050  -0.00036   0.04457   0.04414  -0.14499
   D24        2.96119   0.00000  -0.00065   0.02145   0.02085   2.98204
   D25       -0.66227   0.00006  -0.00022   0.00938   0.00926  -0.65301
   D26       -2.76404   0.00016  -0.00043   0.01526   0.01490  -2.74914
   D27        1.43851   0.00003  -0.00003   0.01077   0.01077   1.44928
   D28        2.54947  -0.00001  -0.00008   0.00732   0.00732   2.55679
   D29        0.44770   0.00010  -0.00029   0.01320   0.01295   0.46065
   D30       -1.63293  -0.00003   0.00011   0.00871   0.00882  -1.62411
   D31        0.10152   0.00018  -0.00027   0.01475   0.01450   0.11603
   D32       -3.06587   0.00016  -0.00015   0.01101   0.01082  -3.05505
   D33       -3.10942   0.00021  -0.00040   0.01637   0.01604  -3.09338
   D34        0.00637   0.00019  -0.00028   0.01262   0.01236   0.01873
   D35        3.07456  -0.00009   0.00011  -0.01070  -0.01062   3.06393
   D36       -0.08608   0.00004   0.00034  -0.00308  -0.00269  -0.08876
   D37        0.00388  -0.00012   0.00023  -0.01265  -0.01247  -0.00859
   D38        3.12643   0.00001   0.00047  -0.00503  -0.00453   3.12190
   D39       -0.05994   0.00022   0.00072  -0.01374  -0.01316  -0.07310
   D40       -3.12192  -0.00145  -0.00007  -0.07339  -0.07366   3.08760
   D41       -3.07893   0.00186  -0.00062   0.07985   0.07953  -2.99940
   D42        0.14227   0.00019  -0.00140   0.02020   0.01904   0.16131
   D43       -1.52010   0.00018  -0.00012  -0.00218  -0.00246  -1.52257
   D44        2.66755  -0.00009  -0.00029  -0.00256  -0.00302   2.66453
   D45        0.61197   0.00045   0.00001  -0.00025  -0.00041   0.61156
   D46        1.50009  -0.00138   0.00120  -0.09365  -0.09228   1.40782
   D47       -0.59543  -0.00165   0.00103  -0.09403  -0.09283  -0.68827
   D48       -2.65102  -0.00111   0.00133  -0.09172  -0.09023  -2.74124
   D49        3.05023  -0.00071   0.00030  -0.03215  -0.03190   3.01833
   D50       -1.10976  -0.00052   0.00046  -0.03571  -0.03530  -1.14507
   D51        0.94286  -0.00059   0.00034  -0.03774  -0.03739   0.90547
   D52        0.91916  -0.00060   0.00031  -0.03698  -0.03670   0.88246
   D53        3.04235  -0.00040   0.00047  -0.04055  -0.04010   3.00225
   D54       -1.18821  -0.00047   0.00034  -0.04258  -0.04219  -1.23040
   D55       -1.20264  -0.00057   0.00066  -0.04217  -0.04150  -1.24414
   D56        0.92055  -0.00038   0.00082  -0.04574  -0.04490   0.87565
   D57        2.97317  -0.00045   0.00070  -0.04777  -0.04699   2.92618
   D58        0.81733   0.00006  -0.00004  -0.01265  -0.01271   0.80462
   D59       -1.26647  -0.00041   0.00014  -0.02486  -0.02473  -1.29120
   D60        2.95011  -0.00013   0.00024  -0.02003  -0.01982   2.93028
   D61       -1.38599   0.00015   0.00028  -0.02107  -0.02081  -1.40679
   D62        2.81340  -0.00032   0.00046  -0.03328  -0.03282   2.78058
   D63        0.74678  -0.00004   0.00056  -0.02846  -0.02792   0.71887
   D64        2.85177   0.00012   0.00026  -0.01720  -0.01695   2.83482
   D65        0.76797  -0.00035   0.00043  -0.02942  -0.02897   0.73901
   D66       -1.29864  -0.00007   0.00054  -0.02459  -0.02406  -1.32270
   D67        1.05633  -0.00038  -0.00001  -0.01679  -0.01679   1.03954
   D68        3.13386  -0.00038   0.00007  -0.01756  -0.01748   3.11638
   D69       -1.05496  -0.00034   0.00020  -0.01804  -0.01784  -1.07280
   D70       -3.04851   0.00016  -0.00008  -0.00529  -0.00538  -3.05389
   D71       -0.97099   0.00016   0.00000  -0.00606  -0.00607  -0.97705
   D72        1.12338   0.00020   0.00012  -0.00654  -0.00642   1.11696
   D73       -0.99425  -0.00003  -0.00002  -0.01019  -0.01021  -1.00446
   D74        1.08328  -0.00003   0.00005  -0.01095  -0.01090   1.07238
   D75       -3.10554   0.00002   0.00018  -0.01144  -0.01125  -3.11679
   D76       -1.02508   0.00085  -0.00014   0.03213   0.03198  -0.99310
   D77        1.09502   0.00034   0.00000   0.02979   0.02974   1.12476
   D78       -3.03168   0.00034  -0.00049   0.03128   0.03079  -3.00090
   D79        1.06302   0.00078  -0.00037   0.04127   0.04091   1.10393
   D80       -3.10006   0.00027  -0.00023   0.03892   0.03867  -3.06140
   D81       -0.94358   0.00027  -0.00072   0.04042   0.03971  -0.90386
   D82        3.13641   0.00073  -0.00051   0.03949   0.03899  -3.10779
   D83       -1.02668   0.00022  -0.00037   0.03715   0.03675  -0.98993
   D84        1.12980   0.00022  -0.00087   0.03864   0.03780   1.16760
   D85       -2.90089  -0.00077   0.00026  -0.03826  -0.03819  -2.93908
   D86        0.26692  -0.00075   0.00013  -0.03422  -0.03421   0.23271
   D87        0.23203  -0.00030   0.00055  -0.01540  -0.01488   0.21715
   D88       -2.88335  -0.00027   0.00042  -0.01137  -0.01090  -2.89425
   D89        3.12202   0.00002   0.00031   0.00496   0.00534   3.12736
   D90       -0.00627  -0.00023   0.00008  -0.01066  -0.01056  -0.01683
   D91       -0.04596  -0.00001   0.00043   0.00096   0.00139  -0.04457
   D92        3.10893  -0.00027   0.00020  -0.01465  -0.01450   3.09443
   D93       -0.01428   0.00011   0.00004   0.01040   0.01041  -0.00387
   D94        3.09596   0.00022   0.00045   0.00521   0.00572   3.10168
   D95       -3.13608  -0.00004  -0.00021   0.00227   0.00205  -3.13404
   D96       -0.02584   0.00007   0.00020  -0.00292  -0.00264  -0.02848
   D97        0.01416  -0.00060  -0.00031  -0.02246  -0.02268  -0.00852
   D98       -3.13333  -0.00002  -0.00003  -0.00569  -0.00571  -3.13905
   D99       -3.13898  -0.00039  -0.00011  -0.00885  -0.00888   3.13532
   D100      -0.00329   0.00018   0.00017   0.00791   0.00808   0.00479
   D101      -3.13448   0.00046   0.00006   0.00992   0.01027  -3.12421
   D102       0.01329  -0.00014  -0.00022  -0.00751  -0.00766   0.00562
   D103       0.04072   0.00029  -0.00038   0.01580   0.01560   0.05631
   D104      -3.09470  -0.00030  -0.00067  -0.00163  -0.00233  -3.09703
   D105      -0.35339   0.00051  -0.00164   0.03044   0.02885  -0.32453
   D106       2.70985   0.00208  -0.00086   0.08892   0.08834   2.79820
   D107       2.75636   0.00058  -0.00122   0.02484   0.02374   2.78010
   D108      -0.46358   0.00215  -0.00045   0.08331   0.08323  -0.38036
   D109      -1.33526  -0.00019   0.00022  -0.02320  -0.02298  -1.35824
   D110       1.80535  -0.00013   0.00022  -0.01969  -0.01947   1.78589
   D111       0.75898  -0.00022   0.00021  -0.02333  -0.02313   0.73586
   D112      -2.38359  -0.00015   0.00021  -0.01982  -0.01961  -2.40320
   D113       2.81932  -0.00033   0.00023  -0.02531  -0.02509   2.79423
   D114      -0.32326  -0.00026   0.00023  -0.02180  -0.02157  -0.34483
   D115      -0.00111   0.00024   0.00000   0.01003   0.01003   0.00893
   D116      -3.13325   0.00014  -0.00009   0.00719   0.00709  -3.12616
   D117       3.14145   0.00017   0.00000   0.00657   0.00657  -3.13516
   D118       0.00931   0.00008  -0.00009   0.00373   0.00363   0.01294
   D119       3.13431  -0.00020   0.00008  -0.00918  -0.00910   3.12521
   D120      -0.02143  -0.00020   0.00021  -0.01071  -0.01050  -0.03193
   D121      -0.00825  -0.00013   0.00008  -0.00571  -0.00563  -0.01388
   D122       3.11919  -0.00013   0.00021  -0.00724  -0.00703   3.11217
   D123      -3.13788  -0.00008  -0.00004  -0.00256  -0.00260  -3.14048
   D124       0.00868  -0.00008  -0.00008  -0.00238  -0.00246   0.00622
   D125      -0.00565   0.00002   0.00006   0.00026   0.00032  -0.00534
   D126       3.14090   0.00001   0.00001   0.00045   0.00046   3.14136
   D127       0.00359   0.00008  -0.00004   0.00362   0.00359   0.00718
   D128       3.13732   0.00010   0.00004   0.00335   0.00339   3.14071
   D129      -3.12380   0.00009  -0.00017   0.00521   0.00505  -3.11876
   D130       0.00993   0.00010  -0.00009   0.00494   0.00485   0.01477
   D131      -3.13861  -0.00007  -0.00003  -0.00240  -0.00243  -3.14103
   D132       0.00088  -0.00006  -0.00001  -0.00242  -0.00243  -0.00155
   D133      -0.00199  -0.00006   0.00002  -0.00259  -0.00257  -0.00456
   D134       3.13750  -0.00006   0.00004  -0.00261  -0.00257   3.13493
   D135       3.13965   0.00002   0.00002   0.00051   0.00053   3.14018
   D136       0.00016   0.00002   0.00000   0.00053   0.00053   0.00070
   D137       0.00584   0.00000  -0.00006   0.00077   0.00071   0.00655
   D138      -3.13364   0.00000  -0.00008   0.00079   0.00072  -3.13293
         Item               Value     Threshold  Converged?
 Maximum Force            0.009227     0.000450     NO 
 RMS     Force            0.001585     0.000300     NO 
 Maximum Displacement     0.341350     0.001800     NO 
 RMS     Displacement     0.066126     0.001200     NO 
 Predicted change in Energy=-1.743668D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.304017    1.727690    1.142776
      2          9           0       -7.328914   -0.009869   -2.803385
      3          8           0        5.288871   -2.117786   -0.298661
      4          8           0        4.065969    2.340414    0.345544
      5          8           0        1.422716    2.970804    0.622246
      6          8           0       -1.009293    2.053321    1.015671
      7          8           0       -1.791659   -2.078143    0.696534
      8          7           0        4.658991    0.214248   -0.246891
      9          7           0        2.040072   -0.671753    0.545019
     10          7           0       -2.681702   -0.176772    1.614085
     11          6           0        4.245721   -1.158031   -0.505374
     12          6           0        5.970632    0.647090   -0.716090
     13          6           0        7.025970   -0.454565   -0.516621
     14          6           0        3.132451   -1.617416    0.481965
     15          6           0        6.498964   -1.795039   -0.986470
     16          6           0        3.730769    1.142570    0.197612
     17          6           0        2.327371    0.708464    0.479917
     18          6           0        5.971381    1.119984   -2.170437
     19          6           0        0.759577   -1.097505    0.744834
     20          6           0        1.303686    1.622406    0.642675
     21          6           0       -0.307361   -0.235588    0.902170
     22          6           0       -0.119576    1.202786    0.867376
     23          6           0       -1.638918   -0.883995    1.057261
     24          6           0       -3.997804   -0.741269    1.721960
     25          6           0       -4.872051   -0.544118    0.513265
     26          6           0       -5.497760    0.700485    0.280852
     27          6           0       -5.080752   -1.585495   -0.393518
     28          6           0       -6.331131    0.890566   -0.834692
     29          6           0       -5.902660   -1.421172   -1.504779
     30          6           0       -6.528495   -0.179619   -1.723546
     31          1           0        3.892746   -1.243241   -1.580716
     32          1           0        6.262545    1.535628   -0.070931
     33          1           0        7.284299   -0.524305    0.573889
     34          1           0        7.954007   -0.183000   -1.078277
     35          1           0        2.758029   -2.621799    0.137467
     36          1           0        3.589911   -1.735746    1.508438
     37          1           0        6.307736   -1.788115   -2.093394
     38          1           0        7.189745   -2.639420   -0.720818
     39          1           0        5.270967    1.981337   -2.296796
     40          1           0        7.001550    1.456302   -2.439802
     41          1           0        5.667185    0.302282   -2.866612
     42          1           0        0.592670   -2.198062    0.767590
     43          1           0        2.345665    3.252184    0.475533
     44          1           0       -2.581522    0.798955    1.781649
     45          1           0       -4.509761   -0.250719    2.603563
     46          1           0       -3.899500   -1.848915    1.927702
     47          1           0       -4.569684   -2.550247   -0.227988
     48          1           0       -6.815516    1.861627   -1.010047
     49          1           0       -6.062517   -2.244742   -2.215845
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.763561   0.000000
     3  O   11.361104  13.035546   0.000000
     4  O    9.423781  12.053337   4.667551   0.000000
     5  O    6.860410   9.859533   6.456700   2.731436   0.000000
     6  O    4.308925   7.666782   7.667625   5.127356   2.628922
     7  O    5.198092   6.869381   7.150237   7.345655   5.985783
     8  N   10.172669  12.259517   2.416156   2.285440   4.339064
     9  N    7.749211   9.971349   3.654792   3.635546   3.695310
    10  N    3.275003   6.413928   8.423548   7.312762   5.266615
    11  C   10.111443  11.856277   1.432487   3.604926   5.127199
    12  C   11.477838  13.478365   2.878121   2.760825   5.279614
    13  C   12.631089  14.542686   2.414812   4.161351   6.665330
    14  C    9.099472  11.082323   2.347316   4.068720   4.898432
    15  C   12.500146  14.060520   1.428835   4.979528   7.146294
    16  C    9.102914  11.517408   3.647450   1.252626   2.974871
    17  C    7.727631  10.224477   4.167056   2.388313   2.440664
    18  C   11.767806  13.363197   3.801646   3.383815   5.649333
    19  C    6.701287   8.899241   4.758609   4.786539   4.123824
    20  C    6.627436   9.437236   5.545886   2.869501   1.353796
    21  C    5.373911   7.942562   6.025153   5.106039   3.654104
    22  C    5.218217   8.180438   6.452685   4.368672   2.358950
    23  C    4.501240   6.931431   7.166242   6.591593   4.941895
    24  C    2.852614   5.666567   9.603126   8.741609   6.661148
    25  C    2.396662   4.161943  10.314068   9.393448   7.210454
    26  C    1.354844   3.656535  11.163776   9.703529   7.291358
    27  C    3.658858   3.652983  10.383709   9.981056   8.005420
    28  C    2.380362   2.383717  12.015072  10.563840   8.159180
    29  C    4.157313   2.390054  11.277870  10.814194   8.801979
    30  C    3.654173   1.354820  12.059723  11.084871   8.868465
    31  H   10.041130  11.355254   2.087500   4.072231   5.358383
    32  H   11.631651  13.949287   3.787788   2.376147   5.095504
    33  H   12.800812  15.007219   2.698566   4.314673   6.824681
    34  H   13.577886  15.380950   3.384397   4.848888   7.449564
    35  H    9.215492  10.826690   2.617135   5.135909   5.770206
    36  H    9.551494  11.865547   2.509587   4.265446   5.256775
    37  H   12.556531  13.770419   2.089937   5.293268   7.340669
    38  H   13.365579  14.901110   2.015847   5.974432   8.157025
    39  H   11.123186  12.766305   4.560227   2.926246   4.930404
    40  H   12.819340  14.409859   4.504648   4.142154   6.541654
    41  H   11.767508  13.000001   3.548833   4.127447   6.108081
    42  H    7.093885   8.960555   4.816393   5.730593   5.237107
    43  H    7.828597  10.723328   6.172391   1.951325   0.975978
    44  H    2.946639   6.649395   8.647436   6.973352   4.700540
    45  H    2.584346   6.102518  10.388553   9.238819   7.035491
    46  H    3.921846   6.125860   9.458073   9.137964   7.297937
    47  H    4.551811   4.549675   9.868289   9.940926   8.192299
    48  H    2.633860   2.642373  12.761583  10.976046   8.471312
    49  H    5.256984   2.635076  11.512850  11.409233   9.554340
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.216983   0.000000
     8  N    6.091445   6.910571   0.000000
     9  N    4.116573   4.084489   2.875909   0.000000
    10  N    2.851029   2.291132   7.583000   4.866524   0.000000
    11  C    6.343622   6.224239   1.456281   2.490920   7.310552
    12  C    7.327745   8.347189   1.458733   4.333479   8.998408
    13  C    8.555867   9.047559   2.474400   5.102296   9.942633
    14  C    5.559964   4.950270   2.493300   1.446218   6.096025
    15  C    8.671354   8.464460   2.823068   4.846540   9.678135
    16  C    4.895598   6.412420   1.385988   2.504180   6.698271
    17  C    3.637170   4.977802   2.491777   1.411304   5.211602
    18  C    7.729956   8.871997   2.498551   5.102863   9.533101
    19  C    3.623529   2.733640   4.231979   1.364133   3.666844
    20  C    2.382160   4.824741   3.745973   2.411424   4.479285
    21  C    2.396810   2.374960   5.117357   2.414174   2.479471
    22  C    1.239757   3.686400   5.005348   2.877828   3.004204
    23  C    3.004328   1.256759   6.524616   3.720539   1.377539
    24  C    4.152080   2.775933   8.929136   6.151907   1.436112
    25  C    4.681880   3.446104   9.591335   6.913374   2.478785
    26  C    4.745151   4.650672  10.182069   7.666272   3.236862
    27  C    5.639466   3.499865   9.905714   7.240298   3.430803
    28  C    5.753069   5.636018  11.026590   8.626789   4.522616
    29  C    6.509209   4.709322  10.761289   8.237128   4.653000
    30  C    6.553695   5.647902  11.291389   8.877439   5.092897
    31  H    6.452793   6.180242   2.119078   2.877107   7.386980
    32  H    7.370776   8.861069   2.085280   4.804290   9.261271
    33  H    8.696148   9.208825   2.848049   5.246379  10.026163
    34  H    9.472407  10.085610   3.421423   6.152121  10.971196
    35  H    6.068007   4.616035   3.435774   2.117603   6.144040
    36  H    5.979341   5.453230   2.833123   2.112406   6.463333
    37  H    8.829600   8.571348   3.183927   5.140082   9.856562
    38  H    9.605282   9.109859   3.843532   5.656252  10.438480
    39  H    7.100654   8.678715   2.774749   5.055045   9.121259
    40  H    8.744732   9.982456   3.440805   6.168795  10.623854
    41  H    7.919193   8.602139   2.808406   5.073846   9.487362
    42  H    4.549955   2.388399   4.835636   2.115215   3.940009
    43  H    3.603438   6.751198   3.886184   3.936432   6.190998
    44  H    2.152223   3.174752   7.542008   5.005134   0.995066
    45  H    4.481437   3.790029   9.612872   6.878604   2.079985
    46  H    4.940904   2.451797   9.068255   6.210961   2.092235
    47  H    5.951126   2.965644   9.633858   6.914850   3.548392
    48  H    6.152439   6.608582  11.617254   9.341182   5.303731
    49  H    7.379100   5.172034  11.174710   8.703368   5.511331
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.505630   0.000000
    13  C    2.867886   1.538561   0.000000
    14  C    1.557319   3.823427   4.184361   0.000000
    15  C    2.390467   2.513212   1.515045   3.677126   0.000000
    16  C    2.460108   2.469279   3.730860   2.838373   4.206483
    17  C    2.852135   3.835042   4.941918   2.461275   5.081339
    18  C    3.307520   1.529298   2.515247   4.752695   3.190216
    19  C    3.704037   5.686212   6.424354   2.443346   6.035274
    20  C    4.207662   4.957607   6.196960   3.723796   6.428371
    21  C    4.854136   6.543018   7.472527   3.730727   7.233595
    22  C    5.149148   6.317183   7.464656   4.321778   7.498585
    23  C    6.094744   7.962051   8.817131   4.861567   8.439903
    24  C    8.549293  10.355739  11.252423   7.290113  10.891655
    25  C    9.195014  10.976979  11.942846   8.076200  11.537503
    26  C    9.950260  11.511766  12.602139   8.938325  12.318893
    27  C    9.336935  11.279254  12.160052   8.259794  11.596781
    28  C   10.778451  12.304744  13.428428   9.878408  13.109037
    29  C   10.200867  12.077864  13.002317   9.253047  12.418079
    30  C   10.886917  12.566884  13.610869  10.013262  13.147910
    31  H    1.134994   2.939139   3.401675   2.229957   2.729465
    32  H    3.392951   1.136197   2.177689   4.477149   3.462290
    33  H    3.286240   2.182186   1.122859   4.294320   2.160148
    34  H    3.876891   2.180368   1.118238   5.266811   2.173534
    35  H    2.183824   4.662082   4.831154   1.125902   3.992663
    36  H    2.195286   4.036616   4.189128   1.130008   3.832841
    37  H    2.677819   2.817948   2.186419   4.091949   1.123342
    38  H    3.302757   3.505339   2.200479   4.353483   1.122821
    39  H    3.757120   2.183661   3.490369   5.024518   4.181620
    40  H    4.262785   2.165363   2.711205   5.740591   3.596663
    41  H    3.119057   2.199026   2.818079   4.617692   2.936928
    42  H    4.005857   6.262482   6.787955   2.620920   6.174420
    43  H    4.901264   4.620267   6.052240   4.932755   6.697895
    44  H    7.461335   8.910730   9.957774   6.338574   9.841063
    45  H    9.335266  11.030177  11.951996   8.048133  11.681836
    46  H    8.528881  10.518515  11.282057   7.182763  10.799229
    47  H    8.928974  11.025400  11.787042   7.790834  11.120278
    48  H   11.477108  12.847066  14.042612  10.643867  13.807503
    49  H   10.505543  12.466300  13.319181   9.603080  12.629505
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.495884   0.000000
    18  C    3.260139   4.524658   0.000000
    19  C    3.761034   2.406177   6.370162   0.000000
    20  C    2.513773   1.381923   5.472970   2.775682   0.000000
    21  C    4.324606   2.830432   7.120469   1.380584   2.472842
    22  C    3.908628   2.526268   6.806976   2.465618   1.500749
    23  C    5.803405   4.312854   8.505917   2.428163   3.887524
    24  C    8.099588   6.606984  10.862764   4.869738   5.904033
    25  C    8.772290   7.307651  11.293870   5.663488   6.546014
    26  C    9.239487   7.827667  11.735672   6.527045   6.873174
    27  C    9.243088   7.804193  11.516366   5.970211   7.219790
    28  C   10.117855   8.759625  12.376940   7.531631   7.810802
    29  C   10.113054   8.729707  12.161143   7.039241   8.112110
    30  C   10.521004   9.168986  12.575196   7.749284   8.377908
    31  H    2.980064   3.241259   3.202081   3.904635   4.456302
    32  H    2.576140   4.058722   2.159969   6.154797   5.010693
    33  H    3.943049   5.108785   3.458145   6.552082   6.354591
    34  H    4.606600   5.906073   2.611778   7.477959   7.102671
    35  H    3.888485   3.375410   5.445455   2.585764   4.514823
    36  H    3.165882   2.937009   5.230747   3.000205   4.153740
    37  H    4.525305   5.357065   2.928499   6.270131   6.645167
    38  H    5.206868   6.024348   4.209385   6.772938   7.393779
    39  H    3.049231   4.242063   1.117352   6.251674   4.950620
    40  H    4.213358   5.561651   1.116654   7.458288   6.480348
    41  H    3.720921   4.745376   1.116168   6.251925   5.753081
    42  H    4.618698   3.397034   6.969359   1.113374   3.888075
    43  H    2.538941   2.543789   4.969230   4.637672   1.941606
    44  H    6.517075   5.079363   9.427311   3.979257   4.131607
    45  H    8.696907   7.223316  11.598459   5.651358   6.414815
    46  H    8.376347   6.885506  11.092492   4.865263   6.385491
    47  H    9.094809   7.660920  11.329507   5.608730   7.257103
    48  H   10.639531   9.334997  12.860843   8.319742   8.289159
    49  H   10.639883   9.294019  12.495525   7.524808   8.796983
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.450998   0.000000
    23  C    1.489138   2.588265   0.000000
    24  C    3.814071   4.421573   2.454900   0.000000
    25  C    4.591605   5.075735   3.296149   1.504699   0.000000
    26  C    5.310604   5.433339   4.243118   2.530872   1.412290
    27  C    5.127019   5.829034   3.800406   2.522051   1.396524
    28  C    6.369515   6.448095   5.361475   3.826718   2.450351
    29  C    6.205351   6.779110   5.003209   3.808226   2.429790
    30  C    6.752779   7.049692   5.668950   4.311770   2.807132
    31  H    4.982066   5.298579   6.138998   8.568572   9.038540
    32  H    6.873703   6.459309   8.340294  10.661776  11.342215
    33  H    7.604237   7.608308   8.943536  11.342441  12.156517
    34  H    8.495594   8.419543   9.852722  12.288155  12.929469
    35  H    3.959216   4.841574   4.816547   7.189457   7.916824
    36  H    4.219806   4.775586   5.316925   7.655585   8.603205
    37  H    7.425850   7.682577   8.596125  11.038884  11.546854
    38  H    8.038600   8.408988   9.175422  11.607385  12.304477
    39  H    6.801903   6.298896   8.197947  10.462939  10.823825
    40  H    8.212883   7.855707   9.610626  11.963919  12.397769
    41  H    7.084364   6.945515   8.377540  10.749697  11.100246
    42  H    2.163209   3.476065   2.605891   4.909737   5.715189
    43  H    4.402854   3.229704   5.772633   7.598739   8.155290
    44  H    2.648693   2.657095   2.060476   2.093252   2.942645
    45  H    4.533778   4.939711   3.321721   1.131355   2.141654
    46  H    4.069152   4.972423   2.607482   1.130873   2.156149
    47  H    4.980191   5.923558   3.607997   2.720615   2.159962
    48  H    7.100069   6.985299   6.213644   4.709398   3.447484
    49  H    6.846936   7.530621   5.668605   4.693589   3.428903
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.419581   0.000000
    28  C    1.405374   2.808729   0.000000
    29  C    2.802472   1.391917   2.444737   0.000000
    30  C    2.419630   2.416903   1.405101   1.407474   0.000000
    31  H    9.768578   9.058159  10.470785   9.797316  10.476352
    32  H   11.795168  11.769276  12.633293  12.601222  13.010915
    33  H   12.843948  12.448152  13.761028  13.379877  14.006794
    34  H   13.549089  13.127864  14.327492  13.918411  14.496870
    35  H    8.900347   7.924794   9.792580   8.896404   9.780958
    36  H    9.488306   8.878086  10.526863   9.964302  10.735426
    37  H   12.296337  11.516436  12.980778  12.230080  12.941903
    38  H   13.157928  12.320023  13.974543  13.172311  13.973052
    39  H   11.146763  11.113184  11.744625  11.707019  12.009398
    40  H   12.814287  12.626235  13.440863  13.254159  13.647394
    41  H   11.606942  11.189193  12.183364  11.776510  12.258606
    42  H    6.762531   5.823326   7.748932   6.925064   7.809664
    43  H    8.250357   8.905620   9.087393   9.684872   9.765446
    44  H    3.281239   4.082046   4.573095   5.172960   5.368667
    45  H    2.697391   3.330189   4.054815   4.493173   4.775376
    46  H    3.430158   2.617787   4.587854   3.997191   4.798935
    47  H    3.418698   1.104236   3.912797   2.163753   3.419577
    48  H    2.179714   3.907962   1.099245   3.443086   2.181318
    49  H    3.902154   2.172405   3.436552   1.099744   2.173529
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.951899   0.000000
    33  H    4.081889   2.388116   0.000000
    34  H    4.227339   2.613326   1.815117   0.000000
    35  H    2.477934   5.441439   5.007700   5.867193   0.000000
    36  H    3.142792   4.509908   3.998684   5.305417   1.832124
    37  H    2.528221   3.890973   3.108906   2.513378   4.274598
    38  H    3.682246   4.325862   2.481717   2.597282   4.514096
    39  H    3.579129   2.477167   4.309592   3.656206   5.781812
    40  H    4.205974   2.482735   3.617331   2.334145   6.425004
    41  H    2.681567   3.113106   3.890418   2.943330   5.102737
    42  H    4.161337   6.840398   6.900499   7.852196   2.294644
    43  H    5.179813   4.311279   6.217849   6.757833   5.898136
    44  H    7.575765   9.065995  10.027169  10.960875   6.551008
    45  H    9.439037  11.242177  11.970559  12.996386   8.032710
    46  H    8.567084  10.895724  11.343048  12.341669   6.937217
    47  H    8.668959  11.578265  12.052566  12.773788   7.337169
    48  H   11.163904  13.115788  14.387714  14.910532  10.633469
    49  H   10.025650  13.069009  13.743363  14.212944   9.136864
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.512484   0.000000
    38  H    4.329551   1.840279   0.000000
    39  H    5.578751   3.914719   5.245646   0.000000
    40  H    6.116947   3.335808   4.445813   1.814119   0.000000
    41  H    5.254492   2.319036   3.946673   1.816839   1.815064
    42  H    3.121866   6.404316   6.777282   6.981712   8.044593
    43  H    5.243518   6.906663   7.720580   4.225902   5.779414
    44  H    6.677270  10.036324  10.656567   8.927112  10.492284
    45  H    8.307183  11.892991  12.394993  11.165046  12.683049
    46  H    7.501990  10.970896  11.428512  10.798827  12.199689
    47  H    8.381979  11.062497  11.770089  11.029670  12.443391
    48  H   11.294103  13.664333  14.713613  12.155375  13.896755
    49  H   10.358509  12.379283  13.342163  12.096039  13.580049
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.723827   0.000000
    43  H    5.559168   5.732667   0.000000
    44  H    9.481254   4.481732   5.656983   0.000000
    45  H   11.567146   5.761749   7.987222   2.344241   0.000000
    46  H   10.914877   4.652671   8.193417   2.961352   1.839412
    47  H   10.949554   5.269260   9.054567   4.382759   3.648164
    48  H   12.715983   8.632629   9.384447   5.181654   4.778775
    49  H   12.020680   7.293461  10.399867   6.112394   5.441863
                   46         47         48         49
    46  H    0.000000
    47  H    2.363898   0.000000
    48  H    5.558924   5.011987   0.000000
    49  H    4.690874   2.504687   4.345483   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.406520    1.917298   -0.626627
      2          9           0        7.390708   -0.737017    2.795233
      3          8           0       -5.198298   -2.143865   -0.280991
      4          8           0       -3.971828    2.334090    0.198305
      5          8           0       -1.326242    3.008003    0.111949
      6          8           0        1.110459    2.210083   -0.468604
      7          8           0        1.892355   -1.875330   -1.162134
      8          7           0       -4.569575    0.128722    0.246137
      9          7           0       -1.941773   -0.541507   -0.711101
     10          7           0        2.790715    0.191080   -1.577087
     11          6           0       -4.158087   -1.265869    0.165218
     12          6           0       -5.886426    0.436066    0.793260
     13          6           0       -6.938801   -0.581265    0.319218
     14          6           0       -3.034082   -1.471767   -0.892828
     15          6           0       -6.415847   -1.996962    0.452198
     16          6           0       -3.637357    1.135833    0.052077
     17          6           0       -2.230735    0.781350   -0.313196
     18          6           0       -5.902934    0.538656    2.319024
     19          6           0       -0.658927   -0.907845   -0.995638
     20          6           0       -1.206036    1.705384   -0.236616
     21          6           0        0.409002   -0.035662   -0.926081
     22          6           0        0.219829    1.350812   -0.542287
     23          6           0        1.742593   -0.628926   -1.221215
     24          6           0        4.108290   -0.332351   -1.806068
     25          6           0        4.969532   -0.438662   -0.576808
     26          6           0        5.591850    0.710023   -0.040333
     27          6           0        5.169352   -1.670685    0.049667
     28          6           0        6.413210    0.619732    1.096458
     29          6           0        5.979313   -1.784881    1.175880
     30          6           0        6.601904   -0.635813    1.698380
     31          1           0       -3.816472   -1.612328    1.190634
     32          1           0       -6.172119    1.456029    0.382163
     33          1           0       -7.185503   -0.381510   -0.757837
     34          1           0       -7.872935   -0.453648    0.920520
     35          1           0       -2.662614   -2.530627   -0.800721
     36          1           0       -3.480547   -1.334419   -1.921771
     37          1           0       -6.236370   -2.261510    1.529092
     38          1           0       -7.103167   -2.749338   -0.019234
     39          1           0       -5.204516    1.341560    2.659662
     40          1           0       -6.936142    0.800782    2.651721
     41          1           0       -5.605551   -0.425132    2.797047
     42          1           0       -0.490999   -1.969681   -1.285303
     43          1           0       -2.250896    3.246675    0.313407
     44          1           0        2.691619    1.178333   -1.501796
     45          1           0        4.629215    0.358063   -2.535403
     46          1           0        4.012966   -1.355774   -2.277652
     47          1           0        4.660759   -2.564616   -0.352274
     48          1           0        6.895013    1.517427    1.509189
     49          1           0        6.132212   -2.757729    1.665395
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3626514      0.0559263      0.0537924
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1598.1859891266 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.328790308446     A.U. after   14 cycles
             Convg  =    0.7831D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000055269   -0.000562150   -0.000635736
      2        9           0.000517605   -0.000073942    0.000757941
      3        8           0.000264098    0.000343240   -0.000885063
      4        8          -0.000082119   -0.002052544   -0.000024133
      5        8           0.000401034    0.000055911   -0.000484502
      6        8           0.001809743   -0.002205601   -0.000639699
      7        8           0.000854159    0.001076099    0.002872763
      8        7          -0.002195414   -0.002043142   -0.002280160
      9        7           0.001041566    0.000404330   -0.000049073
     10        7           0.002378404   -0.001910794    0.002687871
     11        6           0.000740215    0.001921280    0.000323421
     12        6           0.000354188    0.000251711    0.002406548
     13        6          -0.000737488    0.000329607    0.001001380
     14        6           0.000008045    0.000036845    0.000414951
     15        6          -0.002201766    0.000115082    0.000472020
     16        6           0.000788343    0.001663597   -0.000249728
     17        6          -0.001793166   -0.001059159   -0.000043167
     18        6          -0.000296545   -0.000214104    0.000026480
     19        6           0.002682919    0.001763967   -0.000861284
     20        6           0.000628686   -0.000568586    0.000080734
     21        6          -0.002776391    0.000138328    0.000753478
     22        6          -0.000011952   -0.000458313    0.002414793
     23        6          -0.001090294    0.000493274   -0.005078569
     24        6          -0.001598641   -0.000703982   -0.000609509
     25        6          -0.000059928    0.000909556   -0.000817879
     26        6          -0.000165076   -0.000623031    0.000008635
     27        6           0.000180840    0.000395911   -0.000037957
     28        6           0.000436992   -0.000794214    0.000256752
     29        6           0.000665370    0.000332003    0.000959552
     30        6          -0.000211624    0.000488243    0.000019138
     31        1           0.000660115   -0.000202906    0.000973134
     32        1           0.000166835   -0.000710921   -0.000496148
     33        1           0.000147637    0.000403772   -0.000913163
     34        1          -0.000210746    0.000038858   -0.000383363
     35        1          -0.000241751    0.000689599   -0.000141296
     36        1          -0.000653608   -0.000169235   -0.000735232
     37        1           0.000335303   -0.000353364    0.000458145
     38        1          -0.000334890    0.000686353    0.000300447
     39        1           0.000139595   -0.000284388   -0.000126970
     40        1          -0.000299210    0.000095295   -0.000066272
     41        1           0.000130841    0.000153281    0.000195349
     42        1           0.000261476    0.000511157   -0.000011992
     43        1          -0.001299846   -0.000962721    0.000435601
     44        1          -0.000167548    0.001627956   -0.001864694
     45        1           0.001063840   -0.000596407   -0.000313003
     46        1          -0.000158727    0.001042564   -0.000481788
     47        1          -0.000229064    0.000621808   -0.000077516
     48        1           0.000147419   -0.000325243    0.000067769
     49        1           0.000065796    0.000285123    0.000420991
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005078569 RMS     0.001056065

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003066522 RMS     0.000712234
 Search for a local minimum.
 Step number   4 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -1.60D-03 DEPred=-1.74D-03 R= 9.19D-01
 SS=  1.41D+00  RLast= 3.40D-01 DXNew= 1.4270D+00 1.0201D+00
 Trust test= 9.19D-01 RLast= 3.40D-01 DXMaxT set to 1.02D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00319   0.00623   0.00712   0.00768   0.00902
     Eigenvalues ---    0.01013   0.01054   0.01079   0.01176   0.01198
     Eigenvalues ---    0.01310   0.01401   0.01441   0.01583   0.01588
     Eigenvalues ---    0.01634   0.01684   0.01734   0.01908   0.02002
     Eigenvalues ---    0.02063   0.02138   0.02153   0.02155   0.02155
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02158   0.02167
     Eigenvalues ---    0.02270   0.02442   0.03263   0.03804   0.04087
     Eigenvalues ---    0.04674   0.04764   0.04862   0.04943   0.05014
     Eigenvalues ---    0.05326   0.05504   0.05542   0.05774   0.05809
     Eigenvalues ---    0.06109   0.06220   0.06640   0.06741   0.07694
     Eigenvalues ---    0.08023   0.08566   0.09307   0.10102   0.10357
     Eigenvalues ---    0.11616   0.12053   0.13496   0.15017   0.15444
     Eigenvalues ---    0.15788   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16029   0.16214   0.16920   0.17168
     Eigenvalues ---    0.19579   0.20207   0.21693   0.22152   0.22234
     Eigenvalues ---    0.22368   0.23460   0.23543   0.24278   0.24651
     Eigenvalues ---    0.24791   0.24917   0.24985   0.24994   0.24999
     Eigenvalues ---    0.25000   0.25000   0.25067   0.25245   0.28027
     Eigenvalues ---    0.28547   0.29090   0.29649   0.30464   0.31537
     Eigenvalues ---    0.32207   0.33106   0.33430   0.33855   0.33901
     Eigenvalues ---    0.33923   0.33967   0.34007   0.34095   0.34134
     Eigenvalues ---    0.34201   0.34218   0.34237   0.34258   0.34276
     Eigenvalues ---    0.34291   0.34780   0.35169   0.35274   0.35313
     Eigenvalues ---    0.35379   0.36947   0.38674   0.38903   0.39568
     Eigenvalues ---    0.40946   0.42438   0.42534   0.42661   0.44724
     Eigenvalues ---    0.44989   0.46299   0.46463   0.46469   0.46967
     Eigenvalues ---    0.48419   0.48611   0.50964   0.53039   0.54905
     Eigenvalues ---    0.57038   0.57306   0.73286   0.90104   0.90874
     Eigenvalues ---    0.952341000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.45732206D-03 EMin= 3.18671436D-03
 Quartic linear search produced a step of  0.06663.
 Iteration  1 RMS(Cart)=  0.04184042 RMS(Int)=  0.00085962
 Iteration  2 RMS(Cart)=  0.00172242 RMS(Int)=  0.00019250
 Iteration  3 RMS(Cart)=  0.00000182 RMS(Int)=  0.00019250
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019250
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56028  -0.00084   0.00028   0.00037   0.00065   2.56093
    R2        2.56024  -0.00092   0.00021  -0.00025  -0.00005   2.56019
    R3        2.70701  -0.00131   0.00052  -0.00021   0.00032   2.70733
    R4        2.70011  -0.00200   0.00025  -0.00362  -0.00343   2.69668
    R5        2.36712  -0.00197   0.00004  -0.00245  -0.00240   2.36472
    R6        3.68747   0.00009   0.00247   0.01127   0.01381   3.70128
    R7        2.55830  -0.00101   0.00014  -0.00089  -0.00078   2.55753
    R8        1.84433  -0.00151  -0.00032  -0.00499  -0.00527   1.83906
    R9        2.34280  -0.00307  -0.00007  -0.00385  -0.00387   2.33893
   R10        4.06711  -0.00107   0.00003  -0.02344  -0.02313   4.04398
   R11        2.37493  -0.00195   0.00052   0.00046   0.00098   2.37591
   R12        2.75197  -0.00244   0.00018  -0.00497  -0.00475   2.74722
   R13        2.75661  -0.00139   0.00011  -0.00270  -0.00254   2.75407
   R14        2.61914  -0.00162   0.00062   0.00029   0.00097   2.62010
   R15        2.73296  -0.00221   0.00048  -0.00267  -0.00222   2.73073
   R16        2.66698  -0.00247   0.00091  -0.00085   0.00006   2.66704
   R17        2.57784  -0.00279   0.00023  -0.00352  -0.00331   2.57453
   R18        2.60317  -0.00151   0.00079   0.00185   0.00253   2.60570
   R19        2.71386  -0.00074   0.00043   0.00121   0.00164   2.71550
   R20        1.88040   0.00064  -0.00008   0.00195   0.00204   1.88244
   R21        2.94291  -0.00155   0.00035  -0.00164  -0.00136   2.94155
   R22        2.14483  -0.00111  -0.00009  -0.00460  -0.00469   2.14014
   R23        2.90746  -0.00172   0.00035  -0.00356  -0.00322   2.90424
   R24        2.88996  -0.00010  -0.00001   0.00007   0.00005   2.89001
   R25        2.14710  -0.00079   0.00004  -0.00310  -0.00306   2.14404
   R26        2.86302  -0.00023  -0.00014  -0.00017  -0.00032   2.86270
   R27        2.12190  -0.00088  -0.00032  -0.00492  -0.00524   2.11666
   R28        2.11316   0.00003  -0.00006  -0.00062  -0.00068   2.11248
   R29        2.12765  -0.00049  -0.00013  -0.00266  -0.00279   2.12486
   R30        2.13541  -0.00091  -0.00016  -0.00423  -0.00440   2.13101
   R31        2.12281  -0.00051  -0.00014  -0.00285  -0.00299   2.11982
   R32        2.12182  -0.00065  -0.00010  -0.00302  -0.00312   2.11871
   R33        2.82681  -0.00111  -0.00005  -0.00319  -0.00326   2.82355
   R34        2.61146  -0.00223  -0.00002  -0.00407  -0.00414   2.60732
   R35        2.11149  -0.00029  -0.00028  -0.00281  -0.00308   2.10840
   R36        2.11017  -0.00023  -0.00013  -0.00178  -0.00191   2.10826
   R37        2.10925  -0.00027  -0.00028  -0.00271  -0.00299   2.10626
   R38        2.60893  -0.00024   0.00092   0.00532   0.00623   2.61516
   R39        2.10397  -0.00054   0.00002  -0.00185  -0.00182   2.10215
   R40        2.83600  -0.00197   0.00158   0.00291   0.00450   2.84050
   R41        2.74199  -0.00217   0.00060  -0.00100  -0.00059   2.74140
   R42        2.81406  -0.00222   0.00060  -0.00129  -0.00096   2.81311
   R43        2.84347  -0.00141   0.00043  -0.00121  -0.00078   2.84269
   R44        2.13795  -0.00098  -0.00005  -0.00398  -0.00404   2.13392
   R45        2.13704  -0.00112  -0.00005  -0.00439  -0.00444   2.13260
   R46        2.66884  -0.00149   0.00059   0.00097   0.00156   2.67040
   R47        2.63905  -0.00174   0.00059   0.00011   0.00069   2.63974
   R48        2.65577  -0.00135   0.00052   0.00096   0.00148   2.65725
   R49        2.63034  -0.00160   0.00040  -0.00055  -0.00014   2.63020
   R50        2.08670  -0.00066   0.00008  -0.00183  -0.00175   2.08496
   R51        2.65526  -0.00126   0.00049   0.00098   0.00148   2.65673
   R52        2.07727  -0.00036  -0.00007  -0.00155  -0.00163   2.07564
   R53        2.65974  -0.00055   0.00044   0.00224   0.00268   2.66242
   R54        2.07822  -0.00050  -0.00007  -0.00200  -0.00206   2.07615
    A1        1.97787  -0.00068   0.00096   0.00388   0.00475   1.98262
    A2        1.95257  -0.00109   0.00004  -0.00832  -0.00836   1.94421
    A3        2.06882   0.00019  -0.00006   0.00181   0.00162   2.07044
    A4        2.09212   0.00076   0.00049   0.01044   0.01064   2.10275
    A5        2.10203  -0.00091   0.00005  -0.00622  -0.00631   2.09572
    A6        2.07568   0.00102   0.00009   0.00731   0.00724   2.08293
    A7        2.10753  -0.00076  -0.00037  -0.00637  -0.00652   2.10100
    A8        2.09795  -0.00027   0.00029  -0.00110  -0.00086   2.09709
    A9        2.12033  -0.00045  -0.00032  -0.00469  -0.00594   2.11439
   A10        2.08895   0.00078   0.00028   0.00156   0.00039   2.08933
   A11        2.05448  -0.00047  -0.00083  -0.01099  -0.01272   2.04176
   A12        1.98131   0.00049  -0.00003  -0.00028  -0.00029   1.98101
   A13        1.80436  -0.00060   0.00018  -0.00499  -0.00474   1.79962
   A14        1.88903   0.00008  -0.00050  -0.00238  -0.00287   1.88616
   A15        1.94798  -0.00003   0.00046   0.00670   0.00697   1.95495
   A16        1.90410  -0.00019   0.00020   0.00065   0.00090   1.90499
   A17        1.93501   0.00025  -0.00036  -0.00016  -0.00049   1.93452
   A18        1.94185  -0.00005   0.00045   0.00315   0.00361   1.94545
   A19        1.98022  -0.00073   0.00008  -0.00629  -0.00618   1.97403
   A20        1.85503   0.00052  -0.00032   0.00388   0.00355   1.85858
   A21        1.92236   0.00043   0.00013  -0.00004   0.00003   1.92239
   A22        1.88611  -0.00025  -0.00025  -0.00211  -0.00233   1.88378
   A23        1.87344   0.00011  -0.00015   0.00163   0.00149   1.87493
   A24        1.93341  -0.00038   0.00050   0.00462   0.00496   1.93838
   A25        1.90518  -0.00001   0.00004  -0.00075  -0.00072   1.90446
   A26        1.90736   0.00006  -0.00041  -0.00430  -0.00466   1.90271
   A27        1.90314   0.00027   0.00038   0.00617   0.00660   1.90975
   A28        1.92601   0.00013  -0.00042  -0.00485  -0.00523   1.92077
   A29        1.88804  -0.00006  -0.00009  -0.00097  -0.00107   1.88697
   A30        1.95489  -0.00059   0.00076   0.00588   0.00637   1.96126
   A31        1.92353   0.00013  -0.00027  -0.00452  -0.00471   1.91882
   A32        1.91203  -0.00014   0.00010  -0.00205  -0.00188   1.91015
   A33        1.88272   0.00023  -0.00055  -0.00230  -0.00269   1.88002
   A34        1.89379   0.00044  -0.00036   0.00169   0.00133   1.89511
   A35        1.89563  -0.00005   0.00030   0.00131   0.00157   1.89721
   A36        1.92321   0.00047   0.00057   0.00875   0.00918   1.93239
   A37        1.90876  -0.00015  -0.00027  -0.00089  -0.00115   1.90761
   A38        1.81036  -0.00012  -0.00021  -0.00246  -0.00259   1.80777
   A39        1.93837   0.00010  -0.00028   0.00085   0.00057   1.93893
   A40        1.95842  -0.00040  -0.00002  -0.00613  -0.00611   1.95231
   A41        1.92037   0.00009   0.00023  -0.00018   0.00003   1.92040
   A42        2.09342   0.00000  -0.00085  -0.00513  -0.00589   2.08753
   A43        2.10166   0.00073   0.00050   0.00555   0.00599   2.10764
   A44        2.08801  -0.00073   0.00035  -0.00021   0.00000   2.08801
   A45        2.07544  -0.00029  -0.00014  -0.00161  -0.00178   2.07366
   A46        2.08352   0.00022  -0.00038  -0.00069  -0.00105   2.08247
   A47        2.12383   0.00007   0.00052   0.00230   0.00282   2.12665
   A48        1.92369   0.00018   0.00010   0.00186   0.00196   1.92565
   A49        1.89968   0.00026   0.00012   0.00306   0.00317   1.90285
   A50        1.94602  -0.00015   0.00008  -0.00058  -0.00050   1.94552
   A51        1.89531  -0.00018  -0.00015  -0.00188  -0.00203   1.89328
   A52        1.90009  -0.00006  -0.00004  -0.00148  -0.00152   1.89857
   A53        1.89823  -0.00005  -0.00012  -0.00106  -0.00118   1.89705
   A54        2.14990   0.00085   0.00024   0.00585   0.00588   2.15578
   A55        2.04006  -0.00062   0.00048  -0.00200  -0.00142   2.03863
   A56        2.09318  -0.00023  -0.00072  -0.00380  -0.00442   2.08875
   A57        2.20410   0.00036   0.00010   0.00169   0.00170   2.20580
   A58        1.94350  -0.00038  -0.00035  -0.00249  -0.00269   1.94081
   A59        2.13558   0.00003   0.00026   0.00079   0.00095   2.13653
   A60        2.11313  -0.00127  -0.00039  -0.00805  -0.00826   2.10487
   A61        2.01647   0.00056  -0.00025   0.00384   0.00406   2.02053
   A62        2.15299   0.00072   0.00062   0.00463   0.00454   2.15753
   A63        2.10213  -0.00105  -0.00079  -0.00796  -0.00861   2.09352
   A64        2.19486   0.00062   0.00081   0.00535   0.00565   2.20051
   A65        1.98614   0.00043  -0.00002   0.00296   0.00281   1.98895
   A66        2.10812   0.00029  -0.00046  -0.00092  -0.00209   2.10603
   A67        2.08577   0.00041  -0.00016   0.00190   0.00102   2.08679
   A68        2.08914  -0.00073   0.00079  -0.00244  -0.00343   2.08571
   A69        2.00492  -0.00100   0.00055  -0.00243  -0.00188   2.00304
   A70        1.87843  -0.00006  -0.00021  -0.00307  -0.00328   1.87515
   A71        1.89547   0.00024  -0.00012  -0.00046  -0.00058   1.89489
   A72        1.88202   0.00064  -0.00013   0.00452   0.00439   1.88641
   A73        1.90179   0.00033  -0.00012   0.00181   0.00169   1.90347
   A74        1.89891  -0.00013   0.00000  -0.00033  -0.00033   1.89857
   A75        2.10026   0.00023   0.00012   0.00177   0.00189   2.10215
   A76        2.10680  -0.00067   0.00006  -0.00270  -0.00264   2.10417
   A77        2.07612   0.00044  -0.00018   0.00092   0.00073   2.07685
   A78        2.09451   0.00010   0.00000   0.00085   0.00086   2.09537
   A79        2.07971  -0.00005   0.00000  -0.00001   0.00000   2.07971
   A80        2.10894  -0.00005  -0.00001  -0.00083  -0.00084   2.10810
   A81        2.11601  -0.00024   0.00015  -0.00065  -0.00050   2.11551
   A82        2.07716   0.00005  -0.00029  -0.00098  -0.00128   2.07588
   A83        2.08991   0.00019   0.00014   0.00165   0.00179   2.09171
   A84        2.07420  -0.00009   0.00011   0.00082   0.00093   2.07513
   A85        2.10297   0.00005  -0.00005  -0.00037  -0.00042   2.10255
   A86        2.10600   0.00005  -0.00006  -0.00046  -0.00051   2.10549
   A87        2.08379   0.00012   0.00002   0.00120   0.00121   2.08500
   A88        2.11020  -0.00016   0.00012  -0.00085  -0.00073   2.10947
   A89        2.08916   0.00005  -0.00014  -0.00032  -0.00046   2.08870
   A90        2.08490   0.00002   0.00009   0.00073   0.00082   2.08572
   A91        2.09106   0.00015   0.00001   0.00077   0.00078   2.09184
   A92        2.10723  -0.00017  -0.00009  -0.00151  -0.00160   2.10563
    D1       -0.89641  -0.00011   0.00106   0.00477   0.00581  -0.89060
    D2       -3.00989   0.00005   0.00040   0.00002   0.00058  -3.00931
    D3        1.22013   0.00003   0.00093   0.00373   0.00473   1.22485
    D4        1.04657  -0.00012  -0.00198  -0.01733  -0.01933   1.02724
    D5       -1.08884  -0.00046  -0.00181  -0.02347  -0.02528  -1.11411
    D6       -3.13712  -0.00043  -0.00184  -0.02158  -0.02344   3.12263
    D7       -0.00128  -0.00022  -0.00134  -0.01680  -0.01814  -0.01942
    D8       -3.14051  -0.00018  -0.00038  -0.01088  -0.01127   3.13140
    D9        0.73013   0.00032  -0.00022   0.00400   0.00377   0.73390
   D10        2.76090  -0.00013   0.00030   0.00203   0.00229   2.76319
   D11       -1.37794   0.00003   0.00029   0.00676   0.00699  -1.37095
   D12       -2.62515   0.00042   0.00206   0.03463   0.03688  -2.58828
   D13       -0.59439  -0.00003   0.00259   0.03266   0.03540  -0.55899
   D14        1.54996   0.00013   0.00258   0.03738   0.04009   1.59005
   D15       -0.69227  -0.00003  -0.00001   0.00087   0.00087  -0.69140
   D16        1.48703  -0.00007   0.00058  -0.00155  -0.00102   1.48601
   D17       -2.74143  -0.00001   0.00024  -0.00056  -0.00037  -2.74181
   D18        2.66427  -0.00034  -0.00238  -0.03205  -0.03424   2.63003
   D19       -1.43961  -0.00038  -0.00179  -0.03447  -0.03613  -1.47574
   D20        0.61511  -0.00032  -0.00213  -0.03348  -0.03549   0.57962
   D21       -3.06877  -0.00027   0.00062  -0.02222  -0.02158  -3.09035
   D22        0.05826   0.00013  -0.00093  -0.00501  -0.00599   0.05226
   D23       -0.14499  -0.00002   0.00294   0.01004   0.01303  -0.13196
   D24        2.98204   0.00038   0.00139   0.02725   0.02862   3.01066
   D25       -0.65301   0.00002   0.00062   0.00814   0.00888  -0.64413
   D26       -2.74914   0.00002   0.00099   0.01024   0.01130  -2.73784
   D27        1.44928   0.00009   0.00072   0.01269   0.01342   1.46270
   D28        2.55679   0.00010   0.00049   0.01073   0.01134   2.56813
   D29        0.46065   0.00011   0.00086   0.01283   0.01377   0.47442
   D30       -1.62411   0.00017   0.00059   0.01528   0.01588  -1.60822
   D31        0.11603   0.00026   0.00097   0.01991   0.02092   0.13695
   D32       -3.05505   0.00033   0.00072   0.01978   0.02054  -3.03451
   D33       -3.09338   0.00016   0.00107   0.01712   0.01823  -3.07515
   D34        0.01873   0.00023   0.00082   0.01699   0.01785   0.03658
   D35        3.06393  -0.00018  -0.00071  -0.01491  -0.01561   3.04832
   D36       -0.08876  -0.00012  -0.00018  -0.00995  -0.01014  -0.09890
   D37       -0.00859  -0.00015  -0.00083  -0.01261  -0.01344  -0.02203
   D38        3.12190  -0.00008  -0.00030  -0.00765  -0.00797   3.11393
   D39       -0.07310  -0.00147  -0.00088  -0.08522  -0.08614  -0.15923
   D40        3.08760   0.00047  -0.00491   0.00391  -0.00121   3.08640
   D41       -2.99940  -0.00063   0.00530  -0.00665  -0.00114  -3.00053
   D42        0.16131   0.00131   0.00127   0.08247   0.08379   0.24510
   D43       -1.52257  -0.00007  -0.00016  -0.01549  -0.01582  -1.53839
   D44        2.66453  -0.00020  -0.00020  -0.01749  -0.01786   2.64668
   D45        0.61156  -0.00014  -0.00003  -0.01517  -0.01537   0.59619
   D46        1.40782  -0.00074  -0.00615  -0.09109  -0.09707   1.31075
   D47       -0.68827  -0.00088  -0.00619  -0.09308  -0.09910  -0.78737
   D48       -2.74124  -0.00081  -0.00601  -0.09077  -0.09661  -2.83786
   D49        3.01833  -0.00024  -0.00213  -0.03717  -0.03936   2.97897
   D50       -1.14507  -0.00029  -0.00235  -0.04067  -0.04307  -1.18813
   D51        0.90547   0.00002  -0.00249  -0.03946  -0.04196   0.86350
   D52        0.88246  -0.00044  -0.00245  -0.03731  -0.03977   0.84270
   D53        3.00225  -0.00050  -0.00267  -0.04080  -0.04347   2.95878
   D54       -1.23040  -0.00019  -0.00281  -0.03960  -0.04237  -1.27277
   D55       -1.24414  -0.00036  -0.00276  -0.04268  -0.04544  -1.28958
   D56        0.87565  -0.00041  -0.00299  -0.04618  -0.04915   0.82650
   D57        2.92618  -0.00011  -0.00313  -0.04498  -0.04804   2.87814
   D58        0.80462  -0.00051  -0.00085  -0.01576  -0.01658   0.78804
   D59       -1.29120  -0.00060  -0.00165  -0.02579  -0.02741  -1.31861
   D60        2.93028  -0.00056  -0.00132  -0.02168  -0.02301   2.90727
   D61       -1.40679   0.00016  -0.00139  -0.00985  -0.01121  -1.41800
   D62        2.78058   0.00007  -0.00219  -0.01988  -0.02204   2.75854
   D63        0.71887   0.00011  -0.00186  -0.01577  -0.01764   0.70123
   D64        2.83482  -0.00006  -0.00113  -0.01057  -0.01167   2.82315
   D65        0.73901  -0.00015  -0.00193  -0.02060  -0.02250   0.71651
   D66       -1.32270  -0.00011  -0.00160  -0.01649  -0.01810  -1.34080
   D67        1.03954   0.00009  -0.00112  -0.01725  -0.01837   1.02117
   D68        3.11638   0.00013  -0.00116  -0.01657  -0.01773   3.09865
   D69       -1.07280   0.00015  -0.00119  -0.01625  -0.01744  -1.09024
   D70       -3.05389  -0.00019  -0.00036  -0.01788  -0.01824  -3.07214
   D71       -0.97705  -0.00015  -0.00040  -0.01720  -0.01761  -0.99466
   D72        1.11696  -0.00014  -0.00043  -0.01688  -0.01732   1.09964
   D73       -1.00446  -0.00020  -0.00068  -0.01948  -0.02016  -1.02461
   D74        1.07238  -0.00015  -0.00073  -0.01880  -0.01952   1.05287
   D75       -3.11679  -0.00014  -0.00075  -0.01849  -0.01923  -3.13602
   D76       -0.99310   0.00000   0.00213   0.02287   0.02500  -0.96810
   D77        1.12476   0.00020   0.00198   0.02821   0.03017   1.15493
   D78       -3.00090   0.00009   0.00205   0.02411   0.02617  -2.97473
   D79        1.10393  -0.00007   0.00273   0.02875   0.03149   1.13543
   D80       -3.06140   0.00013   0.00258   0.03409   0.03667  -3.02473
   D81       -0.90386   0.00002   0.00265   0.02999   0.03266  -0.87120
   D82       -3.10779   0.00010   0.00260   0.02846   0.03107  -3.07671
   D83       -0.98993   0.00030   0.00245   0.03380   0.03625  -0.95368
   D84        1.16760   0.00019   0.00252   0.02970   0.03224   1.19984
   D85       -2.93908   0.00022  -0.00254  -0.00603  -0.00855  -2.94763
   D86        0.23271   0.00014  -0.00228  -0.00583  -0.00809   0.22462
   D87        0.21715  -0.00018  -0.00099  -0.02322  -0.02421   0.19293
   D88       -2.89425  -0.00025  -0.00073  -0.02303  -0.02375  -2.91800
   D89        3.12736   0.00003   0.00036   0.00455   0.00482   3.13218
   D90       -0.01683  -0.00001  -0.00070  -0.00199  -0.00277  -0.01960
   D91       -0.04457   0.00009   0.00009   0.00434   0.00435  -0.04022
   D92        3.09443   0.00006  -0.00097  -0.00219  -0.00324   3.09119
   D93       -0.00387  -0.00015   0.00069  -0.00753  -0.00685  -0.01072
   D94        3.10168   0.00004   0.00038   0.00514   0.00544   3.10713
   D95       -3.13404  -0.00022   0.00014  -0.01265  -0.01249   3.13666
   D96       -0.02848  -0.00002  -0.00018   0.00002  -0.00020  -0.02868
   D97       -0.00852   0.00023  -0.00151   0.01094   0.00927   0.00075
   D98       -3.13905  -0.00030  -0.00038  -0.02189  -0.02228   3.12186
   D99        3.13532   0.00027  -0.00059   0.01659   0.01582  -3.13205
   D100       0.00479  -0.00027   0.00054  -0.01624  -0.01573  -0.01094
   D101      -3.12421  -0.00022   0.00068  -0.01398  -0.01343  -3.13764
   D102       0.00562   0.00034  -0.00051   0.02080   0.02029   0.02591
   D103       0.05631  -0.00042   0.00104  -0.02762  -0.02668   0.02963
   D104      -3.09703   0.00014  -0.00016   0.00716   0.00703  -3.09000
   D105      -0.32453   0.00146   0.00192   0.10341   0.10536  -0.21917
   D106       2.79820  -0.00045   0.00589   0.01541   0.02135   2.81954
   D107       2.78010   0.00162   0.00158   0.11611   0.11778   2.89788
   D108      -0.38036  -0.00030   0.00555   0.02810   0.03376  -0.34659
   D109      -1.35824  -0.00016  -0.00153  -0.02862  -0.03015  -1.38839
   D110       1.78589  -0.00012  -0.00130  -0.02473  -0.02603   1.75985
   D111       0.73586  -0.00041  -0.00154  -0.03083  -0.03237   0.70348
   D112      -2.40320  -0.00037  -0.00131  -0.02694  -0.02825  -2.43145
   D113       2.79423  -0.00003  -0.00167  -0.02770  -0.02937   2.76486
   D114      -0.34483   0.00001  -0.00144  -0.02382  -0.02525  -0.37008
   D115       0.00893   0.00013   0.00067   0.00959   0.01027   0.01919
   D116      -3.12616   0.00011   0.00047   0.00765   0.00813  -3.11803
   D117      -3.13516   0.00008   0.00044   0.00577   0.00621  -3.12895
   D118       0.01294   0.00007   0.00024   0.00382   0.00407   0.01701
   D119       3.12521  -0.00011  -0.00061  -0.00820  -0.00881   3.11641
   D120      -0.03193  -0.00007  -0.00070  -0.00682  -0.00752  -0.03945
   D121      -0.01388  -0.00006  -0.00038  -0.00437  -0.00475  -0.01863
   D122       3.11217  -0.00003  -0.00047  -0.00299  -0.00346   3.10870
   D123      -3.14048  -0.00003  -0.00017  -0.00244  -0.00261   3.14010
   D124       0.00622  -0.00004  -0.00016  -0.00294  -0.00310   0.00312
   D125      -0.00534  -0.00002   0.00002  -0.00051  -0.00048  -0.00582
   D126       3.14136  -0.00003   0.00003  -0.00101  -0.00098   3.14038
   D127       0.00718   0.00001   0.00024   0.00158   0.00182   0.00900
   D128       3.14071   0.00007   0.00023   0.00438   0.00461  -3.13787
   D129      -3.11876  -0.00002   0.00034   0.00021   0.00055  -3.11821
   D130       0.01477   0.00004   0.00032   0.00301   0.00334   0.01811
   D131      -3.14103  -0.00003  -0.00016  -0.00214  -0.00230   3.13985
   D132      -0.00155  -0.00003  -0.00016  -0.00234  -0.00250  -0.00405
   D133      -0.00456  -0.00002  -0.00017  -0.00164  -0.00181  -0.00637
   D134       3.13493  -0.00002  -0.00017  -0.00184  -0.00201   3.13292
   D135       3.14018   0.00003   0.00004   0.00164   0.00167  -3.14133
   D136       0.00070   0.00004   0.00004   0.00184   0.00187   0.00257
   D137       0.00655  -0.00003   0.00005  -0.00113  -0.00108   0.00547
   D138      -3.13293  -0.00002   0.00005  -0.00093  -0.00088  -3.13381
         Item               Value     Threshold  Converged?
 Maximum Force            0.003067     0.000450     NO 
 RMS     Force            0.000712     0.000300     NO 
 Maximum Displacement     0.228393     0.001800     NO 
 RMS     Displacement     0.041671     0.001200     NO 
 Predicted change in Energy=-8.085646D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.362363    1.706664    1.200791
      2          9           0       -7.363320    0.016230   -2.780559
      3          8           0        5.301004   -2.109781   -0.264447
      4          8           0        4.068178    2.340068    0.307494
      5          8           0        1.421295    2.969513    0.646903
      6          8           0       -0.995872    2.053405    1.057331
      7          8           0       -1.768736   -2.111085    0.782578
      8          7           0        4.649750    0.214603   -0.281392
      9          7           0        2.040068   -0.669396    0.520772
     10          7           0       -2.683344   -0.179911    1.609952
     11          6           0        4.254320   -1.164497   -0.516241
     12          6           0        5.964189    0.651021   -0.735021
     13          6           0        7.029460   -0.430587   -0.495750
     14          6           0        3.125513   -1.620938    0.453533
     15          6           0        6.526619   -1.794004   -0.923647
     16          6           0        3.723710    1.145713    0.163426
     17          6           0        2.326525    0.711497    0.466488
     18          6           0        5.978413    1.089304   -2.200131
     19          6           0        0.761244   -1.095814    0.717917
     20          6           0        1.306902    1.621020    0.658333
     21          6           0       -0.310494   -0.239301    0.899288
     22          6           0       -0.114965    1.198146    0.900956
     23          6           0       -1.640144   -0.890373    1.054727
     24          6           0       -3.998130   -0.750166    1.715098
     25          6           0       -4.875088   -0.538112    0.511415
     26          6           0       -5.534631    0.696039    0.314511
     27          6           0       -5.056392   -1.559555   -0.424045
     28          6           0       -6.378314    0.892508   -0.793134
     29          6           0       -5.888120   -1.388292   -1.526823
     30          6           0       -6.551630   -0.159004   -1.710082
     31          1           0        3.929450   -1.279220   -1.595075
     32          1           0        6.237610    1.555582   -0.107107
     33          1           0        7.289680   -0.454591    0.593426
     34          1           0        7.952545   -0.165593   -1.067893
     35          1           0        2.743027   -2.613932    0.090209
     36          1           0        3.568559   -1.758236    1.481405
     37          1           0        6.372230   -1.837166   -2.033891
     38          1           0        7.218603   -2.614620   -0.599958
     39          1           0        5.256581    1.924533   -2.361934
     40          1           0        7.001126    1.450146   -2.461882
     41          1           0        5.711609    0.247620   -2.880341
     42          1           0        0.594495   -2.195638    0.724072
     43          1           0        2.342478    3.246422    0.499106
     44          1           0       -2.610229    0.808652    1.708454
     45          1           0       -4.503521   -0.273508    2.605330
     46          1           0       -3.895299   -1.857721    1.905645
     47          1           0       -4.516394   -2.511760   -0.286185
     48          1           0       -6.889286    1.853570   -0.940491
     49          1           0       -6.029312   -2.196753   -2.257230
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.765768   0.000000
     3  O   11.420139  13.085712   0.000000
     4  O    9.493909  12.067123   4.652755   0.000000
     5  O    6.922399   9.881237   6.456154   2.741786   0.000000
     6  O    4.382585   7.708689   7.663542   5.127284   2.617328
     7  O    5.259683   6.965687   7.146852   7.355817   6.000599
     8  N   10.230617  12.271880   2.413955   2.280924   4.344443
     9  N    7.804106   9.989624   3.650340   3.635326   3.693298
    10  N    3.302078   6.420065   8.425414   7.323234   5.262547
    11  C   10.181963  11.894992   1.432658   3.604881   5.144801
    12  C   11.539174  13.498507   2.878068   2.744918   5.284222
    13  C   12.688711  14.579854   2.420899   4.134117   6.657166
    14  C    9.147424  11.097535   2.342483   4.074251   4.900408
    15  C   12.574411  14.129950   1.427022   4.964896   7.156959
    16  C    9.162288  11.526709   3.642687   1.251358   2.976762
    17  C    7.787719  10.243037   4.164301   2.389745   2.439391
    18  C   11.855826  13.397397   3.799986   3.391400   5.692812
    19  C    6.751712   8.915409   4.754218   4.786392   4.119174
    20  C    6.691838   9.464359   5.542856   2.874851   1.353385
    21  C    5.422091   7.959205   6.028423   5.116262   3.655035
    22  C    5.280500   8.215177   6.452385   4.376628   2.358470
    23  C    4.541019   6.948820   7.169847   6.601443   4.943425
    24  C    2.856862   5.667698   9.604220   8.751927   6.659371
    25  C    2.398270   4.163615  10.325937   9.397209   7.208762
    26  C    1.355187   3.658648  11.207979   9.742526   7.325577
    27  C    3.660860   3.654883  10.373229   9.949874   7.976203
    28  C    2.381333   2.384944  12.070614  10.603585   8.198876
    29  C    4.158732   2.391810  11.283202  10.788571   8.783115
    30  C    3.656262   1.354795  12.098774  11.094877   8.883160
    31  H   10.152348  11.428483   2.083642   4.091242   5.419320
    32  H   11.674451  13.946406   3.786406   2.343874   5.075886
    33  H   12.849674  15.043798   2.725881   4.274336   6.794504
    34  H   13.635947  15.412398   3.384679   4.822689   7.444906
    35  H    9.251935  10.830389   2.631197   5.132773   5.764698
    36  H    9.583613  11.866720   2.484543   4.292294   5.259159
    37  H   12.677641  13.880127   2.086331   5.314135   7.402876
    38  H   13.423744  14.976945   2.011123   5.941177   8.145304
    39  H   11.202787  12.770230   4.547209   2.951409   4.985428
    40  H   12.897164  14.439355   4.515774   4.130809   6.565632
    41  H   11.891901  13.077357   3.545256   4.152288   6.185220
    42  H    7.137183   8.972270   4.809966   5.728232   5.231476
    43  H    7.888459  10.742107   6.166425   1.958631   0.973190
    44  H    2.939115   6.585670   8.660092   6.993500   4.695679
    45  H    2.575155   6.104933  10.379606   9.251209   7.032501
    46  H    3.918410   6.123673   9.452239   9.142893   7.290596
    47  H    4.552127   4.551661   9.825649   9.878643   8.134566
    48  H    2.634039   2.643176  12.836213  11.039029   8.534103
    49  H    5.257318   2.636426  11.504556  11.363092   9.520286
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.244501   0.000000
     8  N    6.086577   6.909256   0.000000
     9  N    4.113207   4.080931   2.869732   0.000000
    10  N    2.853183   2.291395   7.583343   4.872015   0.000000
    11  C    6.355749   6.233793   1.453766   2.494682   7.322657
    12  C    7.322681   8.350477   1.457391   4.326574   8.998287
    13  C    8.543316   9.048009   2.474923   5.097488   9.941600
    14  C    5.554384   4.929725   2.496523   1.445041   6.095628
    15  C    8.678405   8.474943   2.823054   4.845640   9.687510
    16  C    4.888500   6.415376   1.386499   2.501393   6.700751
    17  C    3.631548   4.983779   2.490703   1.411336   5.215449
    18  C    7.757655   8.897042   2.492390   5.099696   9.547444
    19  C    3.622187   2.726858   4.223303   1.362384   3.674207
    20  C    2.376747   4.837726   3.746428   2.408829   4.480066
    21  C    2.398170   2.375641   5.118989   2.419379   2.477699
    22  C    1.237707   3.701349   5.006777   2.876877   2.999714
    23  C    3.013457   1.257275   6.524488   3.725305   1.378876
    24  C    4.160074   2.773425   8.927630   6.155710   1.436978
    25  C    4.697053   3.492449   9.587370   6.916409   2.477667
    26  C    4.795264   4.720275  10.213153   7.699546   3.251967
    27  C    5.633451   3.545251   9.867987   7.214208   3.416419
    28  C    5.808837   5.722993  11.060725   8.662277   4.536266
    29  C    6.515920   4.777561  10.731592   8.219831   4.644365
    30  C    6.589368   5.735856  11.298303   8.891258   5.097715
    31  H    6.511563   6.230133   2.115679   2.901458   7.430325
    32  H    7.343501   8.850851   2.085641   4.792089   9.248981
    33  H    8.669235   9.210573   2.860482   5.254507  10.028459
    34  H    9.461221  10.085260   3.416370   6.142886  10.967825
    35  H    6.057948   4.592194   3.431368   2.112051   6.138371
    36  H    5.961751   5.394402   2.858062   2.108239   6.449335
    37  H    8.887133   8.618750   3.201241   5.163102   9.900885
    38  H    9.592428   9.106987   3.834709   5.644215  10.433603
    39  H    7.127492   8.690756   2.760573   5.038295   9.123978
    40  H    8.757897  10.005967   3.436579   6.164477  10.631363
    41  H    7.984762   8.656560   2.807699   5.088094   9.529993
    42  H    4.549143   2.365467   4.823412   2.111972   3.948693
    43  H    3.588800   6.759092   3.889037   3.927538   6.183254
    44  H    2.139981   3.176510   7.551137   5.021999   0.996145
    45  H    4.484911   3.765390   9.610087   6.879001   2.076675
    46  H    4.941985   2.418210   9.060657   6.209554   2.090769
    47  H    5.919446   2.975302   9.563016   6.858038   3.520359
    48  H    6.226038   6.701305  11.673473   9.393296   5.322570
    49  H    7.374664   5.234527  11.124789   8.669775   5.497113
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.503521   0.000000
    13  C    2.870618   1.536857   0.000000
    14  C    1.556601   3.825250   4.190332   0.000000
    15  C    2.392823   2.515960   1.514877   3.673432   0.000000
    16  C    2.465881   2.464076   3.721185   2.845411   4.204755
    17  C    2.863827   3.831433   4.934355   2.465523   5.084368
    18  C    3.299636   1.529327   2.513898   4.746197   3.200532
    19  C    3.705327   5.677420   6.419194   2.436272   6.035044
    20  C    4.222085   4.957081   6.187784   3.722846   6.435099
    21  C    4.867981   6.544866   7.473798   3.730115   7.244743
    22  C    5.165384   6.319168   7.459650   4.318347   7.509513
    23  C    6.106373   7.962723   8.819151   4.858666   8.451422
    24  C    8.558824  10.354429  11.251565   7.286705  10.900592
    25  C    9.208395  10.975316  11.947562   8.073752  11.560087
    26  C    9.998765  11.546705  12.640498   8.965812  12.377685
    27  C    9.319546  11.244400  12.138679   8.229062  11.596151
    28  C   10.833322  12.345002  13.476180   9.909304  13.182249
    29  C   10.195119  12.052509  12.994006   9.231549  12.436003
    30  C   10.918096  12.579849  13.637975  10.023251  13.203495
    31  H    1.132512   2.933544   3.396874   2.227079   2.731502
    32  H    3.391115   1.134578   2.173232   4.482159   3.459768
    33  H    3.308887   2.178090   1.120087   4.326688   2.162822
    34  H    3.870270   2.175137   1.117879   5.266213   2.169284
    35  H    2.180057   4.660129   4.846014   1.124427   4.001968
    36  H    2.193943   4.056613   4.201147   1.127680   3.812568
    37  H    2.690964   2.836307   2.185474   4.095755   1.121758
    38  H    3.301036   3.500887   2.194683   4.341732   1.121172
    39  H    3.735400   2.183893   3.488888   5.003866   4.184398
    40  H    4.262255   2.167000   2.720963   5.740347   3.621580
    41  H    3.115563   2.197482   2.807663   4.614556   2.942979
    42  H    3.999494   6.250282   6.783226   2.609506   6.169796
    43  H    4.913479   4.623415   6.039697   4.930154   6.703519
    44  H    7.480950   8.917177   9.965833   6.354247   9.858182
    45  H    9.340120  11.026588  11.943661   8.040395  11.680307
    46  H    8.530087  10.510775  11.276248   7.173318  10.799321
    47  H    8.876569  10.956608  11.733796   7.729132  11.084659
    48  H   11.552864  12.911241  14.111933  10.691665  13.902934
    49  H   10.480920  12.420587  13.294874   9.565072  12.632975
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494161   0.000000
    18  C    3.266997   4.537607   0.000000
    19  C    3.756076   2.404100   6.364637   0.000000
    20  C    2.512332   1.379735   5.502414   2.771728   0.000000
    21  C    4.328343   2.836406   7.135961   1.383883   2.476856
    22  C    3.909236   2.527146   6.837971   2.462417   1.503128
    23  C    5.806117   4.318156   8.517959   2.433579   3.892209
    24  C    8.101164   6.610351  10.874009   4.874985   5.906152
    25  C    8.769019   7.309362  11.304842   5.667620   6.549843
    26  C    9.270486   7.862640  11.791024   6.558316   6.912334
    27  C    9.206182   7.775486  11.486420   5.946765   7.195770
    28  C   10.150370   8.797366  12.438130   7.563729   7.854937
    29  C   10.082926   8.709925  12.141105   7.024133   8.099333
    30  C   10.525917   9.182421  12.601603   7.762146   8.398475
    31  H    3.002491   3.283651   3.189709   3.926971   4.512981
    32  H    2.561420   4.042038   2.159942   6.140126   4.990196
    33  H    3.932177   5.099881   3.450650   6.561032   6.332930
    34  H    4.595510   5.897093   2.598831   7.467880   7.094816
    35  H    3.886133   3.372468   5.424696   2.574134   4.507775
    36  H    3.192814   2.944875   5.241144   2.983745   4.148724
    37  H    4.554166   5.395860   2.957525   6.293267   6.698109
    38  H    5.190100   6.011056   4.221099   6.763213   7.380525
    39  H    3.055110   4.249312   1.115720   6.230251   4.981375
    40  H    4.210270   5.565325   1.115644   7.451789   6.495316
    41  H    3.744707   4.782807   1.114586   6.265652   5.814627
    42  H    4.612043   3.393775   6.951861   1.112410   3.883133
    43  H    2.536427   2.535185   5.015881   4.626358   1.933831
    44  H    6.528361   5.091508   9.440369   3.996871   4.136013
    45  H    8.698529   7.224570  11.611229   5.652987   6.414128
    46  H    8.372887   6.883542  11.092003   4.865654   6.381247
    47  H    9.026549   7.601411  11.259300   5.555771   7.202969
    48  H   10.693707   9.392289  12.951775   8.365392   8.353910
    49  H   10.590236   9.257244  12.449373   7.495013   8.769032
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.450685   0.000000
    23  C    1.488632   2.590699   0.000000
    24  C    3.811192   4.420148   2.452722   0.000000
    25  C    4.590780   5.081841   3.299113   1.504286   0.000000
    26  C    5.339329   5.474377   4.269854   2.532585   1.413116
    27  C    5.100768   5.811905   3.782238   2.520111   1.396890
    28  C    6.400291   6.495606   5.389204   3.828170   2.451165
    29  C    6.190001   6.775920   4.995761   3.806483   2.429702
    30  C    6.765134   7.077431   5.683464   4.312968   2.808837
    31  H    5.027962   5.359553   6.180051   8.607187   9.083306
    32  H    6.863825   6.441984   8.330159  10.649285  11.325113
    33  H    7.609372   7.593082   8.952343  11.347253  12.165332
    34  H    8.494294   8.415513   9.851420  12.284355  12.929855
    35  H    3.951895   4.832947   4.807613   7.180326   7.907094
    36  H    4.206313   4.758725   5.297718   7.637119   8.586312
    37  H    7.470978   7.740165   8.639103  11.080652  11.604667
    38  H    8.035993   8.400664   9.175424  11.603912  12.320893
    39  H    6.805150   6.326737   8.195247  10.460682  10.815335
    40  H    8.222620   7.874703   9.618529  11.969635  12.403150
    41  H    7.126599   7.010754   8.415940  10.788543  11.144485
    42  H    2.162628   3.471655   2.608958   4.915661   5.719175
    43  H    4.398712   3.224274   5.769147   7.593066   8.149608
    44  H    2.653626   2.651433   2.062791   2.087158   2.894178
    45  H    4.526944   4.932552   3.314185   1.129220   2.143026
    46  H    4.059910   4.963733   2.597219   1.128521   2.155280
    47  H    4.925345   5.877523   3.563672   2.716053   2.158729
    48  H    7.144606   7.050668   6.250089   4.710667   3.447487
    49  H    6.819099   7.515249   5.651592   4.690171   3.427640
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.421132   0.000000
    28  C    1.406158   2.810038   0.000000
    29  C    2.803551   1.391841   2.445534   0.000000
    30  C    2.421645   2.418919   1.405883   1.408892   0.000000
    31  H    9.854795   9.066160  10.564540   9.818413  10.541401
    32  H   11.811106  11.720025  12.651950  12.558476  13.002845
    33  H   12.878846  12.437109  13.804032  13.379898  14.034791
    34  H   13.585188  13.099240  14.372494  13.902144  14.518385
    35  H    8.917726   7.887148   9.811946   8.866436   9.780510
    36  H    9.500166   8.835156  10.542308   9.930512  10.731325
    37  H   12.397800  11.544785  13.098357  12.279038  13.036380
    38  H   13.207637  12.321510  14.043270  13.196558  14.031455
    39  H   11.185830  11.056748  11.785457  11.656611  12.008325
    40  H   12.861657  12.593443  13.494632  13.231165  13.668641
    41  H   11.699832  11.191475  12.285705  11.792452  12.325659
    42  H    6.789383   5.801319   7.775515   6.909604   7.819212
    43  H    8.281749   8.870901   9.124857   9.660626   9.776634
    44  H    3.241587   4.017421   4.523654   5.102759   5.306353
    45  H    2.692780   3.337169   4.052654   4.498283   4.778143
    46  H    3.426486   2.620018   4.583943   3.996690   4.797417
    47  H    3.418715   1.103312   3.913155   2.164022   3.421275
    48  H    2.179450   3.908406   1.098384   3.443223   2.180994
    49  H    3.902154   2.170981   3.436409   1.098653   2.173616
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.946866   0.000000
    33  H    4.093982   2.374530   0.000000
    34  H    4.207538   2.612768   1.811874   0.000000
    35  H    2.455450   5.443885   5.058461   5.871510   0.000000
    36  H    3.134395   4.541871   4.041626   5.315521   1.830067
    37  H    2.543823   3.904019   3.107414   2.494936   4.276245
    38  H    3.686744   4.312289   2.468794   2.599109   4.528477
    39  H    3.551532   2.486521   4.304402   3.648478   5.738346
    40  H    4.199522   2.477709   3.611952   2.336455   6.415708
    41  H    2.675675   3.110992   3.879493   2.911616   5.081843
    42  H    4.164155   6.826950   6.919091   7.840479   2.278803
    43  H    5.233116   4.289346   6.179094   6.750569   5.888241
    44  H    7.618393   9.063024  10.042274  10.964918   6.556687
    45  H    9.474696  11.228302  11.964954  12.986831   8.019718
    46  H    8.591647  10.880149  11.348764  12.331935   6.923514
    47  H    8.635082  11.498867  12.016200  12.711806   7.269891
    48  H   11.282194  13.156698  14.447269  14.979091  10.667820
    49  H   10.022837  13.006937  13.731603  14.178591   9.090569
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.497123   0.000000
    38  H    4.288157   1.837648   0.000000
    39  H    5.584216   3.937343   5.249572   0.000000
    40  H    6.133983   3.374183   4.476202   1.810655   0.000000
    41  H    5.257467   2.345044   3.957727   1.813238   1.812190
    42  H    3.099988   6.412260   6.768117   6.945090   8.030377
    43  H    5.245454   6.964039   7.703009   4.292427   5.804917
    44  H    6.694615  10.084149  10.660839   8.927482  10.496730
    45  H    8.284086  11.926833  12.375898  11.169811  12.688756
    46  H    7.476566  10.997386  11.417958  10.783069  12.196284
    47  H    8.310153  11.048606  11.739642  10.931627  12.372697
    48  H   11.325954  13.808868  14.802473  12.228966  13.979303
    49  H   10.309646  12.408764  13.357710  12.015296  13.532703
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.719089   0.000000
    43  H    5.636002   5.720321   0.000000
    44  H    9.519704   4.501668   5.651066   0.000000
    45  H   11.606595   5.763981   7.980838   2.357968   0.000000
    46  H   10.937587   4.654949   8.181716   2.966451   1.835544
    47  H   10.906689   5.219362   8.989853   4.317081   3.656610
    48  H   12.850083   8.670284   9.446583   5.139951   4.773802
    49  H   12.008849   7.263813  10.359170   6.037320   5.447146
                   46         47         48         49
    46  H    0.000000
    47  H    2.370157   0.000000
    48  H    5.553209   5.011470   0.000000
    49  H    4.690254   2.504629   4.344936   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.466806    1.897091   -0.679697
      2          9           0        7.417106   -0.714220    2.797360
      3          8           0       -5.216700   -2.120896   -0.308128
      4          8           0       -3.973592    2.330453    0.228814
      5          8           0       -1.322246    3.013500    0.083198
      6          8           0        1.099133    2.215012   -0.508195
      7          8           0        1.865448   -1.894980   -1.240670
      8          7           0       -4.563980    0.127825    0.278716
      9          7           0       -1.945232   -0.545400   -0.682683
     10          7           0        2.791654    0.175627   -1.565047
     11          6           0       -4.172509   -1.268569    0.177374
     12          6           0       -5.883605    0.446338    0.808931
     13          6           0       -6.946638   -0.541221    0.302356
     14          6           0       -3.032131   -1.480882   -0.860638
     15          6           0       -6.450140   -1.969527    0.393372
     16          6           0       -3.631818    1.135472    0.083519
     17          6           0       -2.231314    0.782341   -0.299106
     18          6           0       -5.915627    0.516992    2.336289
     19          6           0       -0.664384   -0.916163   -0.962062
     20          6           0       -1.208721    1.707460   -0.252993
     21          6           0        0.410150   -0.045205   -0.918003
     22          6           0        0.215724    1.350613   -0.573945
     23          6           0        1.741138   -0.644224   -1.210705
     24          6           0        4.107215   -0.357097   -1.789566
     25          6           0        4.969375   -0.445973   -0.560071
     26          6           0        5.627347    0.701355   -0.062468
     27          6           0        5.138335   -1.664143    0.102361
     28          6           0        6.457410    0.620728    1.069687
     29          6           0        5.956486   -1.768003    1.223549
     30          6           0        6.618589   -0.622106    1.706784
     31          1           0       -3.861094   -1.642228    1.200107
     32          1           0       -6.148567    1.477002    0.415490
     33          1           0       -7.193383   -0.299898   -0.763230
     34          1           0       -7.876532   -0.419174    0.910678
     35          1           0       -2.654907   -2.533705   -0.744017
     36          1           0       -3.462531   -1.363642   -1.896337
     37          1           0       -6.309528   -2.280725    1.461888
     38          1           0       -7.138676   -2.684810   -0.127507
     39          1           0       -5.195231    1.285529    2.704000
     40          1           0       -6.941231    0.807540    2.665501
     41          1           0       -5.657881   -0.465298    2.795610
     42          1           0       -0.498388   -1.982401   -1.232315
     43          1           0       -2.244981    3.249817    0.282734
     44          1           0        2.720496    1.158899   -1.422157
     45          1           0        4.623933    0.318995   -2.531886
     46          1           0        4.005928   -1.385201   -2.243772
     47          1           0        4.599378   -2.552647   -0.268290
     48          1           0        6.967233    1.515636    1.451352
     49          1           0        6.088032   -2.729742    1.738128
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3628803      0.0556683      0.0535983
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1597.1426668424 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.329462595255     A.U. after   14 cycles
             Convg  =    0.5908D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000191895   -0.001190743   -0.001036860
      2        9           0.000868684   -0.000176682    0.001137169
      3        8           0.000216266    0.000071337    0.000341986
      4        8          -0.001107335    0.000872593   -0.000171288
      5        8          -0.000260800   -0.000504222   -0.000214994
      6        8          -0.001862510    0.000063810    0.001226780
      7        8          -0.000057090    0.002941025   -0.001336616
      8        7          -0.002949815   -0.000843452   -0.001083189
      9        7           0.000067054    0.001495544   -0.000524932
     10        7           0.000590423   -0.000527337   -0.000349694
     11        6           0.000940290    0.001544922    0.000835013
     12        6           0.000381305   -0.000127602    0.000534708
     13        6          -0.000808170    0.000194804   -0.000427288
     14        6           0.000320355    0.000764768   -0.000311107
     15        6          -0.001841003    0.000694067    0.000637378
     16        6           0.002155226   -0.001574276    0.001310582
     17        6          -0.000397674   -0.002375381   -0.000538021
     18        6           0.000291171   -0.000029390   -0.000053375
     19        6          -0.002305297    0.002717124    0.000411311
     20        6          -0.002318015   -0.000748416    0.001358693
     21        6           0.000327970   -0.000197462   -0.001555218
     22        6           0.002838466   -0.001968360   -0.002254204
     23        6           0.002948314   -0.002356019    0.004944614
     24        6          -0.000762052    0.000158854   -0.001564903
     25        6          -0.001120551    0.001545908   -0.000983489
     26        6           0.000014465   -0.001380533   -0.000565636
     27        6          -0.000503286    0.001655869   -0.000103221
     28        6           0.000998954   -0.001950479    0.000223106
     29        6           0.000057583    0.001783650    0.001063028
     30        6           0.000771945   -0.000017415    0.001192658
     31        1          -0.000004840    0.000039339   -0.000490811
     32        1           0.000376943    0.000231753    0.000023652
     33        1           0.000252664   -0.000194725    0.000696644
     34        1           0.000602025    0.000040658   -0.000499656
     35        1          -0.000304079   -0.000608058   -0.000345273
     36        1           0.000205224   -0.000333829    0.000546199
     37        1           0.000118059   -0.000081163   -0.000630855
     38        1           0.000625830   -0.000547293    0.000357888
     39        1          -0.000582352    0.000638375   -0.000102407
     40        1           0.000501233    0.000215859    0.000057195
     41        1          -0.000140069   -0.000851244   -0.000402409
     42        1          -0.000098851   -0.000422782    0.000001636
     43        1           0.000729925    0.000657475    0.000051166
     44        1           0.000627492    0.001159719   -0.001660179
     45        1           0.000237596    0.000025172    0.000539216
     46        1          -0.000151430   -0.000409798   -0.000119519
     47        1          -0.000156874   -0.000077004    0.000007351
     48        1          -0.000123986    0.000186351   -0.000004545
     49        1          -0.000017485   -0.000205310   -0.000168282
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004944614 RMS     0.001097414

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003524874 RMS     0.000653195
 Search for a local minimum.
 Step number   5 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -6.72D-04 DEPred=-8.09D-04 R= 8.31D-01
 SS=  1.41D+00  RLast= 3.60D-01 DXNew= 1.7156D+00 1.0807D+00
 Trust test= 8.31D-01 RLast= 3.60D-01 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00311   0.00447   0.00684   0.00757   0.00909
     Eigenvalues ---    0.00974   0.01044   0.01075   0.01185   0.01190
     Eigenvalues ---    0.01307   0.01397   0.01471   0.01583   0.01589
     Eigenvalues ---    0.01630   0.01670   0.01735   0.01906   0.01999
     Eigenvalues ---    0.02061   0.02153   0.02155   0.02155   0.02155
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02158   0.02266
     Eigenvalues ---    0.02437   0.03213   0.03738   0.03895   0.04067
     Eigenvalues ---    0.04635   0.04733   0.04782   0.04955   0.05001
     Eigenvalues ---    0.05317   0.05499   0.05529   0.05749   0.05799
     Eigenvalues ---    0.06083   0.06170   0.06644   0.06744   0.07743
     Eigenvalues ---    0.08088   0.08598   0.09360   0.10166   0.10327
     Eigenvalues ---    0.11648   0.12103   0.13478   0.15074   0.15471
     Eigenvalues ---    0.15780   0.15981   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16006   0.16057   0.17144   0.17300
     Eigenvalues ---    0.19616   0.20269   0.21532   0.22187   0.22278
     Eigenvalues ---    0.22371   0.23486   0.23540   0.24281   0.24654
     Eigenvalues ---    0.24858   0.24920   0.24960   0.24989   0.24998
     Eigenvalues ---    0.25000   0.25004   0.25162   0.25326   0.28090
     Eigenvalues ---    0.28562   0.29114   0.29715   0.30541   0.31566
     Eigenvalues ---    0.32214   0.33181   0.33441   0.33856   0.33889
     Eigenvalues ---    0.33918   0.33968   0.34017   0.34080   0.34127
     Eigenvalues ---    0.34200   0.34216   0.34239   0.34259   0.34285
     Eigenvalues ---    0.34437   0.35129   0.35177   0.35282   0.35319
     Eigenvalues ---    0.36050   0.36851   0.38697   0.38960   0.39781
     Eigenvalues ---    0.40955   0.42361   0.42519   0.42641   0.44703
     Eigenvalues ---    0.44952   0.46288   0.46459   0.46465   0.46881
     Eigenvalues ---    0.48420   0.49444   0.50978   0.53005   0.54295
     Eigenvalues ---    0.57033   0.57306   0.71622   0.89896   0.91299
     Eigenvalues ---    0.938791000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-2.32111311D-04.
 DIIS coeffs:      0.92851      0.07149
 Iteration  1 RMS(Cart)=  0.05816556 RMS(Int)=  0.00095396
 Iteration  2 RMS(Cart)=  0.00196996 RMS(Int)=  0.00020870
 Iteration  3 RMS(Cart)=  0.00000321 RMS(Int)=  0.00020869
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020869
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56093  -0.00159  -0.00005  -0.00212  -0.00217   2.55876
    R2        2.56019  -0.00144   0.00000  -0.00230  -0.00230   2.55790
    R3        2.70733  -0.00037  -0.00002  -0.00179  -0.00181   2.70552
    R4        2.69668  -0.00088   0.00025  -0.00504  -0.00483   2.69185
    R5        2.36472   0.00045   0.00017  -0.00113  -0.00094   2.36379
    R6        3.70128  -0.00030  -0.00099   0.00445   0.00357   3.70484
    R7        2.55753   0.00031   0.00006  -0.00070  -0.00069   2.55684
    R8        1.83906   0.00066   0.00038  -0.00253  -0.00208   1.83698
    R9        2.33893   0.00131   0.00028  -0.00141  -0.00103   2.33790
   R10        4.04398  -0.00125   0.00165  -0.05199  -0.04978   3.99420
   R11        2.37591  -0.00256  -0.00007  -0.00217  -0.00224   2.37366
   R12        2.74722  -0.00133   0.00034  -0.00807  -0.00776   2.73946
   R13        2.75407   0.00071   0.00018  -0.00056  -0.00034   2.75373
   R14        2.62010  -0.00120  -0.00007  -0.00300  -0.00306   2.61704
   R15        2.73073  -0.00036   0.00016  -0.00369  -0.00354   2.72719
   R16        2.66704  -0.00228   0.00000  -0.00597  -0.00587   2.66117
   R17        2.57453  -0.00083   0.00024  -0.00518  -0.00491   2.56962
   R18        2.60570  -0.00104  -0.00018  -0.00118  -0.00157   2.60413
   R19        2.71550   0.00006  -0.00012   0.00066   0.00054   2.71604
   R20        1.88244   0.00028  -0.00015   0.00173   0.00193   1.88437
   R21        2.94155  -0.00061   0.00010  -0.00199  -0.00192   2.93963
   R22        2.14014   0.00046   0.00034  -0.00153  -0.00119   2.13894
   R23        2.90424  -0.00028   0.00023  -0.00318  -0.00295   2.90129
   R24        2.89001   0.00047   0.00000   0.00157   0.00156   2.89157
   R25        2.14404   0.00029   0.00022  -0.00092  -0.00070   2.14334
   R26        2.86270  -0.00023   0.00002   0.00019   0.00022   2.86293
   R27        2.11666   0.00074   0.00037  -0.00109  -0.00072   2.11594
   R28        2.11248   0.00076   0.00005   0.00213   0.00218   2.11466
   R29        2.12486   0.00075   0.00020   0.00067   0.00087   2.12573
   R30        2.13101   0.00062   0.00031  -0.00085  -0.00054   2.13047
   R31        2.11982   0.00061   0.00021   0.00012   0.00033   2.12015
   R32        2.11871   0.00089   0.00022   0.00069   0.00092   2.11962
   R33        2.82355  -0.00030   0.00023  -0.00358  -0.00339   2.82016
   R34        2.60732   0.00017   0.00030  -0.00195  -0.00170   2.60562
   R35        2.10840   0.00087   0.00022   0.00085   0.00107   2.10947
   R36        2.10826   0.00052   0.00014   0.00057   0.00070   2.10896
   R37        2.10626   0.00092   0.00021   0.00105   0.00126   2.10752
   R38        2.61516  -0.00352  -0.00045  -0.00128  -0.00177   2.61339
   R39        2.10215   0.00043   0.00013   0.00026   0.00039   2.10255
   R40        2.84050  -0.00249  -0.00032  -0.00579  -0.00614   2.83436
   R41        2.74140  -0.00200   0.00004  -0.00697  -0.00739   2.73400
   R42        2.81311  -0.00279   0.00007  -0.00730  -0.00778   2.80533
   R43        2.84269  -0.00093   0.00006  -0.00378  -0.00373   2.83896
   R44        2.13392   0.00033   0.00029  -0.00149  -0.00120   2.13271
   R45        2.13260   0.00037   0.00032  -0.00173  -0.00141   2.13118
   R46        2.67040  -0.00295  -0.00011  -0.00506  -0.00517   2.66523
   R47        2.63974  -0.00194  -0.00005  -0.00412  -0.00417   2.63557
   R48        2.65725  -0.00239  -0.00011  -0.00408  -0.00419   2.65306
   R49        2.63020  -0.00191   0.00001  -0.00447  -0.00446   2.62574
   R50        2.08496  -0.00001   0.00012  -0.00120  -0.00107   2.08388
   R51        2.65673  -0.00244  -0.00011  -0.00412  -0.00423   2.65251
   R52        2.07564   0.00022   0.00012  -0.00027  -0.00016   2.07549
   R53        2.66242  -0.00223  -0.00019  -0.00253  -0.00272   2.65970
   R54        2.07615   0.00027   0.00015  -0.00053  -0.00039   2.07577
    A1        1.98262  -0.00025  -0.00034  -0.00052  -0.00091   1.98172
    A2        1.94421   0.00117   0.00060   0.00068   0.00115   1.94537
    A3        2.07044  -0.00031  -0.00012  -0.00049  -0.00072   2.06972
    A4        2.10275   0.00007  -0.00076   0.00991   0.00880   2.11155
    A5        2.09572   0.00026   0.00045  -0.00306  -0.00273   2.09299
    A6        2.08293   0.00012  -0.00052   0.00527   0.00462   2.08754
    A7        2.10100   0.00018   0.00047  -0.00405  -0.00349   2.09751
    A8        2.09709  -0.00031   0.00006  -0.00227  -0.00228   2.09480
    A9        2.11439  -0.00005   0.00042  -0.00714  -0.00736   2.10703
   A10        2.08933   0.00001  -0.00003  -0.00258  -0.00415   2.08519
   A11        2.04176  -0.00010   0.00091  -0.01296  -0.01270   2.02906
   A12        1.98101   0.00044   0.00002  -0.00026  -0.00022   1.98080
   A13        1.79962  -0.00064   0.00034  -0.00814  -0.00774   1.79188
   A14        1.88616   0.00015   0.00021  -0.00019   0.00001   1.88617
   A15        1.95495   0.00022  -0.00050   0.00867   0.00801   1.96296
   A16        1.90499  -0.00018  -0.00006  -0.00063  -0.00065   1.90434
   A17        1.93452   0.00002   0.00004   0.00006   0.00011   1.93463
   A18        1.94545  -0.00012  -0.00026   0.00114   0.00088   1.94633
   A19        1.97403   0.00002   0.00044  -0.00478  -0.00432   1.96972
   A20        1.85858   0.00021  -0.00025   0.00652   0.00625   1.86483
   A21        1.92239  -0.00005   0.00000  -0.00263  -0.00269   1.91970
   A22        1.88378  -0.00007   0.00017  -0.00206  -0.00187   1.88191
   A23        1.87493   0.00001  -0.00011   0.00229   0.00219   1.87712
   A24        1.93838  -0.00015  -0.00035   0.00397   0.00353   1.94190
   A25        1.90446   0.00017   0.00005   0.00050   0.00056   1.90502
   A26        1.90271   0.00011   0.00033  -0.00268  -0.00231   1.90040
   A27        1.90975  -0.00013  -0.00047   0.00341   0.00297   1.91272
   A28        1.92077   0.00001   0.00037  -0.00497  -0.00459   1.91618
   A29        1.88697   0.00000   0.00008  -0.00031  -0.00025   1.88672
   A30        1.96126  -0.00042  -0.00046   0.00370   0.00304   1.96430
   A31        1.91882   0.00006   0.00034  -0.00419  -0.00379   1.91503
   A32        1.91015   0.00021   0.00013  -0.00070  -0.00052   1.90963
   A33        1.88002   0.00016   0.00019  -0.00176  -0.00149   1.87854
   A34        1.89511   0.00009  -0.00009   0.00231   0.00225   1.89736
   A35        1.89721  -0.00010  -0.00011   0.00064   0.00050   1.89770
   A36        1.93239   0.00026  -0.00066   0.00858   0.00785   1.94024
   A37        1.90761   0.00002   0.00008   0.00068   0.00075   1.90836
   A38        1.80777  -0.00004   0.00019  -0.00277  -0.00254   1.80523
   A39        1.93893  -0.00007  -0.00004   0.00067   0.00061   1.93955
   A40        1.95231  -0.00021   0.00044  -0.00667  -0.00621   1.94611
   A41        1.92040   0.00004   0.00000  -0.00054  -0.00055   1.91985
   A42        2.08753   0.00120   0.00042   0.00020   0.00067   2.08820
   A43        2.10764  -0.00090  -0.00043   0.00092   0.00032   2.10796
   A44        2.08801  -0.00030   0.00000  -0.00110  -0.00127   2.08675
   A45        2.07366   0.00031   0.00013  -0.00113  -0.00095   2.07271
   A46        2.08247  -0.00013   0.00008  -0.00068  -0.00050   2.08197
   A47        2.12665  -0.00018  -0.00020   0.00197   0.00159   2.12824
   A48        1.92565   0.00006  -0.00014   0.00182   0.00168   1.92733
   A49        1.90285  -0.00021  -0.00023   0.00057   0.00035   1.90320
   A50        1.94552  -0.00027   0.00004  -0.00218  -0.00214   1.94338
   A51        1.89328   0.00008   0.00014  -0.00074  -0.00060   1.89268
   A52        1.89857   0.00015   0.00011   0.00043   0.00054   1.89911
   A53        1.89705   0.00020   0.00008   0.00010   0.00018   1.89723
   A54        2.15578   0.00020  -0.00042   0.00460   0.00392   2.15970
   A55        2.03863  -0.00006   0.00010  -0.00145  -0.00124   2.03739
   A56        2.08875  -0.00014   0.00032  -0.00310  -0.00267   2.08608
   A57        2.20580   0.00046  -0.00012   0.00348   0.00321   2.20901
   A58        1.94081  -0.00019   0.00019  -0.00440  -0.00399   1.93682
   A59        2.13653  -0.00027  -0.00007   0.00085   0.00068   2.13721
   A60        2.10487   0.00060   0.00059  -0.00419  -0.00321   2.10166
   A61        2.02053  -0.00125  -0.00029  -0.00242  -0.00176   2.01877
   A62        2.15753   0.00066  -0.00032   0.00692   0.00518   2.16271
   A63        2.09352   0.00022   0.00062  -0.00561  -0.00455   2.08897
   A64        2.20051  -0.00012  -0.00040   0.00451   0.00327   2.20378
   A65        1.98895  -0.00009  -0.00020   0.00172   0.00141   1.99035
   A66        2.10603   0.00007   0.00015  -0.00026   0.00032   2.10635
   A67        2.08679  -0.00050  -0.00007   0.00043   0.00078   2.08757
   A68        2.08571   0.00062   0.00025   0.00374   0.00229   2.08799
   A69        2.00304  -0.00035   0.00013  -0.00333  -0.00319   1.99985
   A70        1.87515  -0.00015   0.00023  -0.00401  -0.00377   1.87137
   A71        1.89489   0.00023   0.00004   0.00093   0.00098   1.89587
   A72        1.88641   0.00034  -0.00031   0.00536   0.00504   1.89145
   A73        1.90347   0.00002  -0.00012   0.00139   0.00126   1.90474
   A74        1.89857  -0.00008   0.00002  -0.00030  -0.00029   1.89829
   A75        2.10215   0.00012  -0.00013   0.00185   0.00172   2.10386
   A76        2.10417  -0.00023   0.00019  -0.00299  -0.00280   2.10137
   A77        2.07685   0.00011  -0.00005   0.00112   0.00107   2.07792
   A78        2.09537  -0.00014  -0.00006   0.00023   0.00017   2.09554
   A79        2.07971  -0.00011   0.00000  -0.00040  -0.00040   2.07931
   A80        2.10810   0.00024   0.00006   0.00017   0.00023   2.10833
   A81        2.11551  -0.00019   0.00004  -0.00098  -0.00095   2.11457
   A82        2.07588   0.00019   0.00009  -0.00003   0.00006   2.07593
   A83        2.09171   0.00001  -0.00013   0.00106   0.00093   2.09263
   A84        2.07513  -0.00022  -0.00007  -0.00066  -0.00073   2.07440
   A85        2.10255   0.00010   0.00003   0.00029   0.00032   2.10288
   A86        2.10549   0.00012   0.00004   0.00037   0.00041   2.10590
   A87        2.08500  -0.00025  -0.00009   0.00013   0.00004   2.08504
   A88        2.10947   0.00010   0.00005  -0.00043  -0.00038   2.10909
   A89        2.08870   0.00014   0.00003   0.00032   0.00035   2.08905
   A90        2.08572  -0.00016  -0.00006  -0.00021  -0.00027   2.08544
   A91        2.09184  -0.00014  -0.00006   0.00003  -0.00002   2.09182
   A92        2.10563   0.00030   0.00011   0.00018   0.00030   2.10592
    D1       -0.89060  -0.00032  -0.00042  -0.00496  -0.00540  -0.89600
    D2       -3.00931  -0.00040  -0.00004  -0.01006  -0.00998  -3.01929
    D3        1.22485  -0.00017  -0.00034  -0.00606  -0.00636   1.21849
    D4        1.02724   0.00000   0.00138  -0.01275  -0.01138   1.01586
    D5       -1.11411  -0.00010   0.00181  -0.01969  -0.01789  -1.13200
    D6        3.12263  -0.00014   0.00168  -0.01794  -0.01628   3.10635
    D7       -0.01942  -0.00017   0.00130  -0.02153  -0.02024  -0.03965
    D8        3.13140  -0.00009   0.00081  -0.01225  -0.01145   3.11995
    D9        0.73390   0.00030  -0.00027   0.01453   0.01426   0.74816
   D10        2.76319  -0.00008  -0.00016   0.00988   0.00970   2.77290
   D11       -1.37095  -0.00004  -0.00050   0.01539   0.01485  -1.35610
   D12       -2.58828   0.00052  -0.00264   0.05407   0.05157  -2.53671
   D13       -0.55899   0.00013  -0.00253   0.04942   0.04701  -0.51198
   D14        1.59005   0.00017  -0.00287   0.05493   0.05215   1.64221
   D15       -0.69140  -0.00005  -0.00006  -0.00378  -0.00382  -0.69523
   D16        1.48601  -0.00019   0.00007  -0.01009  -0.01004   1.47597
   D17       -2.74181  -0.00003   0.00003  -0.00580  -0.00581  -2.74761
   D18        2.63003  -0.00025   0.00245  -0.04453  -0.04195   2.58808
   D19       -1.47574  -0.00038   0.00258  -0.05084  -0.04816  -1.52391
   D20        0.57962  -0.00022   0.00254  -0.04656  -0.04393   0.53569
   D21       -3.09035   0.00019   0.00154  -0.00630  -0.00484  -3.09519
   D22        0.05226  -0.00029   0.00043  -0.03154  -0.03119   0.02108
   D23       -0.13196   0.00035  -0.00093   0.03410   0.03319  -0.09877
   D24        3.01066  -0.00013  -0.00205   0.00886   0.00684   3.01750
   D25       -0.64413   0.00003  -0.00063   0.00360   0.00301  -0.64111
   D26       -2.73784   0.00007  -0.00081   0.00627   0.00550  -2.73233
   D27        1.46270   0.00002  -0.00096   0.00847   0.00751   1.47021
   D28        2.56813   0.00020  -0.00081   0.02071   0.01993   2.58806
   D29        0.47442   0.00023  -0.00098   0.02338   0.02242   0.49684
   D30       -1.60822   0.00019  -0.00114   0.02558   0.02443  -1.58380
   D31        0.13695   0.00005  -0.00150   0.01653   0.01506   0.15200
   D32       -3.03451   0.00010  -0.00147   0.02230   0.02082  -3.01369
   D33       -3.07515  -0.00010  -0.00130  -0.00061  -0.00189  -3.07703
   D34        0.03658  -0.00005  -0.00128   0.00516   0.00387   0.04045
   D35        3.04832  -0.00013   0.00112  -0.01796  -0.01680   3.03152
   D36       -0.09890   0.00001   0.00072  -0.00785  -0.00707  -0.10597
   D37       -0.02203   0.00003   0.00096  -0.00102  -0.00009  -0.02212
   D38        3.11393   0.00016   0.00057   0.00910   0.00964   3.12357
   D39       -0.15923   0.00081   0.00616  -0.02177  -0.01560  -0.17483
   D40        3.08640  -0.00127   0.00009  -0.06528  -0.06525   3.02114
   D41       -3.00053   0.00136   0.00008   0.06850   0.06861  -2.93193
   D42        0.24510  -0.00072  -0.00599   0.02499   0.01895   0.26405
   D43       -1.53839   0.00002   0.00113  -0.02162  -0.02058  -1.55897
   D44        2.64668  -0.00008   0.00128  -0.02345  -0.02226   2.62441
   D45        0.59619  -0.00002   0.00110  -0.02141  -0.02040   0.57579
   D46        1.31075  -0.00050   0.00694  -0.10785  -0.10082   1.20993
   D47       -0.78737  -0.00060   0.00708  -0.10968  -0.10250  -0.88987
   D48       -2.83786  -0.00054   0.00691  -0.10764  -0.10064  -2.93849
   D49        2.97897   0.00014   0.00281  -0.03822  -0.03546   2.94352
   D50       -1.18813   0.00007   0.00308  -0.04233  -0.03930  -1.22744
   D51        0.86350   0.00009   0.00300  -0.04130  -0.03832   0.82518
   D52        0.84270  -0.00009   0.00284  -0.03742  -0.03457   0.80812
   D53        2.95878  -0.00017   0.00311  -0.04153  -0.03842   2.92036
   D54       -1.27277  -0.00015   0.00303  -0.04050  -0.03744  -1.31021
   D55       -1.28958  -0.00002   0.00325  -0.04275  -0.03949  -1.32907
   D56        0.82650  -0.00010   0.00351  -0.04686  -0.04334   0.78317
   D57        2.87814  -0.00008   0.00343  -0.04583  -0.04235   2.83579
   D58        0.78804  -0.00018   0.00119  -0.01570  -0.01448   0.77355
   D59       -1.31861  -0.00004   0.00196  -0.02277  -0.02080  -1.33941
   D60        2.90727  -0.00020   0.00165  -0.02114  -0.01949   2.88778
   D61       -1.41800  -0.00009   0.00080  -0.00830  -0.00747  -1.42547
   D62        2.75854   0.00005   0.00158  -0.01537  -0.01378   2.74475
   D63        0.70123  -0.00011   0.00126  -0.01374  -0.01248   0.68875
   D64        2.82315  -0.00004   0.00083  -0.00841  -0.00754   2.81561
   D65        0.71651   0.00010   0.00161  -0.01548  -0.01386   0.70265
   D66       -1.34080  -0.00005   0.00129  -0.01385  -0.01255  -1.35335
   D67        1.02117   0.00012   0.00131  -0.02371  -0.02241   0.99877
   D68        3.09865   0.00012   0.00127  -0.02317  -0.02191   3.07674
   D69       -1.09024   0.00007   0.00125  -0.02404  -0.02280  -1.11304
   D70       -3.07214  -0.00005   0.00130  -0.02788  -0.02657  -3.09871
   D71       -0.99466  -0.00005   0.00126  -0.02734  -0.02608  -1.02074
   D72        1.09964  -0.00011   0.00124  -0.02820  -0.02697   1.07267
   D73       -1.02461  -0.00016   0.00144  -0.03045  -0.02901  -1.05362
   D74        1.05287  -0.00015   0.00140  -0.02992  -0.02852   1.02435
   D75       -3.13602  -0.00021   0.00137  -0.03078  -0.02940   3.11776
   D76       -0.96810  -0.00003  -0.00179   0.02146   0.01967  -0.94842
   D77        1.15493   0.00013  -0.00216   0.02866   0.02649   1.18142
   D78       -2.97473  -0.00002  -0.00187   0.02360   0.02174  -2.95299
   D79        1.13543   0.00000  -0.00225   0.02684   0.02459   1.16002
   D80       -3.02473   0.00016  -0.00262   0.03403   0.03141  -2.99332
   D81       -0.87120   0.00002  -0.00234   0.02898   0.02666  -0.84454
   D82       -3.07671  -0.00007  -0.00222   0.02554   0.02333  -3.05338
   D83       -0.95368   0.00009  -0.00259   0.03273   0.03015  -0.92353
   D84        1.19984  -0.00006  -0.00231   0.02768   0.02540   1.22524
   D85       -2.94763  -0.00027   0.00061  -0.02884  -0.02829  -2.97592
   D86        0.22462  -0.00032   0.00058  -0.03471  -0.03417   0.19045
   D87        0.19293   0.00022   0.00173  -0.00330  -0.00164   0.19129
   D88       -2.91800   0.00017   0.00170  -0.00918  -0.00752  -2.92553
   D89        3.13218  -0.00006  -0.00034  -0.00136  -0.00166   3.13052
   D90       -0.01960  -0.00015   0.00020  -0.01164  -0.01140  -0.03100
   D91       -0.04022   0.00001  -0.00031   0.00453   0.00424  -0.03597
   D92        3.09119  -0.00008   0.00023  -0.00574  -0.00550   3.08569
   D93       -0.01072   0.00017   0.00049   0.00330   0.00381  -0.00691
   D94        3.10713   0.00028  -0.00039   0.01745   0.01706   3.12419
   D95        3.13666   0.00003   0.00089  -0.00709  -0.00618   3.13048
   D96       -0.02868   0.00014   0.00001   0.00706   0.00707  -0.02161
   D97        0.00075  -0.00038  -0.00066  -0.02712  -0.02770  -0.02695
   D98        3.12186   0.00025   0.00159   0.00422   0.00582   3.12768
   D99       -3.13205  -0.00031  -0.00113  -0.01829  -0.01936   3.13178
   D100      -0.01094   0.00033   0.00112   0.01305   0.01417   0.00323
   D101      -3.13764   0.00036   0.00096   0.02476   0.02587  -3.11177
   D102       0.02591  -0.00033  -0.00145  -0.00870  -0.01014   0.01577
   D103       0.02963   0.00027   0.00191   0.00961   0.01160   0.04123
   D104      -3.09000  -0.00042  -0.00050  -0.02385  -0.02441  -3.11442
   D105      -0.21917  -0.00099  -0.00753   0.02652   0.01898  -0.20019
   D106       2.81954   0.00110  -0.00153   0.06950   0.06807   2.88761
   D107       2.89788  -0.00088  -0.00842   0.04097   0.03262   2.93050
   D108      -0.34659   0.00121  -0.00241   0.08395   0.08170  -0.26489
   D109      -1.38839  -0.00001   0.00216  -0.03283  -0.03067  -1.41906
   D110       1.75985  -0.00001   0.00186  -0.02991  -0.02804   1.73181
   D111       0.70348  -0.00019   0.00231  -0.03622  -0.03391   0.66957
   D112      -2.43145  -0.00019   0.00202  -0.03330  -0.03129  -2.46274
   D113       2.76486  -0.00008   0.00210  -0.03278  -0.03068   2.73418
   D114      -0.37008  -0.00008   0.00181  -0.02986  -0.02805  -0.39813
   D115       0.01919  -0.00001  -0.00073   0.00687   0.00614   0.02533
   D116      -3.11803   0.00000  -0.00058   0.00587   0.00529  -3.11274
   D117      -3.12895  -0.00001  -0.00044   0.00398   0.00354  -3.12541
   D118       0.01701   0.00000  -0.00029   0.00298   0.00269   0.01970
   D119       3.11641   0.00003   0.00063  -0.00493  -0.00429   3.11211
   D120      -0.03945   0.00007   0.00054  -0.00185  -0.00131  -0.04076
   D121      -0.01863   0.00003   0.00034  -0.00205  -0.00171  -0.02034
   D122       3.10870   0.00007   0.00025   0.00103   0.00127   3.10998
   D123       3.14010  -0.00001   0.00019  -0.00233  -0.00214   3.13795
   D124       0.00312  -0.00001   0.00022  -0.00274  -0.00252   0.00060
   D125      -0.00582  -0.00002   0.00003  -0.00134  -0.00131  -0.00713
   D126       3.14038  -0.00002   0.00007  -0.00175  -0.00168   3.13870
   D127       0.00900  -0.00004  -0.00013  -0.00048  -0.00061   0.00839
   D128      -3.13787   0.00000  -0.00033   0.00333   0.00300  -3.13488
   D129      -3.11821  -0.00008  -0.00004  -0.00358  -0.00362  -3.12182
   D130       0.01811  -0.00005  -0.00024   0.00023  -0.00001   0.01810
   D131       3.13985   0.00001   0.00016  -0.00119  -0.00102   3.13882
   D132      -0.00405   0.00001   0.00018  -0.00123  -0.00105  -0.00510
   D133      -0.00637   0.00001   0.00013  -0.00078  -0.00065  -0.00701
   D134       3.13292   0.00001   0.00014  -0.00082  -0.00068   3.13224
   D135      -3.14133   0.00002  -0.00012   0.00210   0.00198  -3.13935
   D136       0.00257   0.00001  -0.00013   0.00214   0.00201   0.00458
   D137       0.00547  -0.00002   0.00008  -0.00166  -0.00158   0.00389
   D138      -3.13381  -0.00002   0.00006  -0.00161  -0.00155  -3.13536
         Item               Value     Threshold  Converged?
 Maximum Force            0.003525     0.000450     NO 
 RMS     Force            0.000653     0.000300     NO 
 Maximum Displacement     0.301015     0.001800     NO 
 RMS     Displacement     0.058893     0.001200     NO 
 Predicted change in Energy=-4.907945D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.397940    1.687675    1.228824
      2          9           0       -7.236877    0.053645   -2.845513
      3          8           0        5.289322   -2.095968   -0.237002
      4          8           0        4.036070    2.339791    0.276126
      5          8           0        1.401121    2.957014    0.712680
      6          8           0       -0.990752    2.037258    1.174613
      7          8           0       -1.755687   -2.135502    0.906987
      8          7           0        4.613703    0.215574   -0.315702
      9          7           0        2.025679   -0.675023    0.523591
     10          7           0       -2.686401   -0.185767    1.665761
     11          6           0        4.236306   -1.168800   -0.522090
     12          6           0        5.921462    0.658628   -0.781459
     13          6           0        7.001125   -0.401091   -0.519808
     14          6           0        3.106940   -1.627559    0.444307
     15          6           0        6.514140   -1.785803   -0.894813
     16          6           0        3.697709    1.141718    0.154510
     17          6           0        2.308497    0.703802    0.479286
     18          6           0        5.923445    1.053517   -2.259779
     19          6           0        0.753329   -1.101891    0.742505
     20          6           0        1.293149    1.608316    0.707565
     21          6           0       -0.316103   -0.251542    0.956424
     22          6           0       -0.121550    1.182060    0.965565
     23          6           0       -1.631815   -0.910136    1.153757
     24          6           0       -4.005154   -0.753722    1.729366
     25          6           0       -4.843304   -0.526448    0.503479
     26          6           0       -5.521704    0.695693    0.315546
     27          6           0       -4.970116   -1.526695   -0.460146
     28          6           0       -6.333967    0.901148   -0.810983
     29          6           0       -5.768901   -1.346344   -1.582674
     30          6           0       -6.454538   -0.129501   -1.756209
     31          1           0        3.925648   -1.311289   -1.601137
     32          1           0        6.188849    1.582497   -0.180295
     33          1           0        7.279477   -0.381895    0.564580
     34          1           0        7.912109   -0.145191   -1.117181
     35          1           0        2.717243   -2.613853    0.069162
     36          1           0        3.548540   -1.779440    1.470436
     37          1           0        6.374007   -1.878556   -2.004091
     38          1           0        7.215142   -2.581283   -0.528859
     39          1           0        5.171100    1.856012   -2.449701
     40          1           0        6.932912    1.444625   -2.530891
     41          1           0        5.690760    0.180434   -2.913516
     42          1           0        0.588724   -2.202247    0.749108
     43          1           0        2.319089    3.240884    0.565331
     44          1           0       -2.633343    0.809759    1.687066
     45          1           0       -4.529474   -0.283119    2.611024
     46          1           0       -3.911330   -1.862541    1.912647
     47          1           0       -4.414941   -2.470054   -0.326362
     48          1           0       -6.862080    1.853934   -0.950839
     49          1           0       -5.870022   -2.140022   -2.335295
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.759408   0.000000
     3  O   11.431631  12.974238   0.000000
     4  O    9.504391  11.918491   4.637876   0.000000
     5  O    6.935767   9.782909   6.446133   2.741259   0.000000
     6  O    4.421364   7.688317   7.649546   5.115442   2.603919
     7  O    5.290205   6.994074   7.137396   7.346474   5.994740
     8  N   10.236486  12.118681   2.409540   2.279521   4.346693
     9  N    7.822392   9.883156   3.639911   3.632081   3.690192
    10  N    3.324627   6.412156   8.419118   7.314448   5.243403
    11  C   10.200189  11.769732   1.431698   3.603811   5.156090
    12  C   11.542489  13.332975   2.878165   2.738521   5.286635
    13  C   12.694781  14.433863   2.425460   4.115519   6.644993
    14  C    9.161835  10.983802   2.333749   4.078166   4.898995
    15  C   12.588588  14.009970   1.424464   4.953025   7.156906
    16  C    9.175132  11.390751   3.628929   1.250863   2.980129
    17  C    7.805062  10.128730   4.151759   2.387937   2.440239
    18  C   11.863653  13.211242   3.796445   3.412842   5.736743
    19  C    6.771728   8.834735   4.745825   4.779024   4.110381
    20  C    6.711831   9.370310   5.530220   2.871378   1.353022
    21  C    5.446085   7.902214   6.020545   5.110697   3.647341
    22  C    5.307094   8.150185   6.439657   4.370523   2.352220
    23  C    4.575801   6.952680   7.158390   6.592207   4.934380
    24  C    2.854963   5.659098   9.594557   8.737449   6.635588
    25  C    2.395013   4.157096  10.280166   9.333290   7.153399
    26  C    1.354039   3.653264  11.179310   9.698230   7.293613
    27  C    3.656204   3.650432  10.277643   9.828693   7.878568
    28  C    2.378146   2.381768  12.017196  10.525643   8.147375
    29  C    4.152999   2.389495  11.164993  10.638617   8.671606
    30  C    3.650883   1.353581  12.003884  10.967253   8.793939
    31  H   10.194693  11.314305   2.082353   4.106908   5.472238
    32  H   11.672633  13.772832   3.787277   2.327289   5.060537
    33  H   12.862397  14.917874   2.746142   4.243874   6.762049
    34  H   13.638935  15.248556   3.385153   4.810417   7.440768
    35  H    9.257654  10.709593   2.641503   5.130373   5.760282
    36  H    9.597852  11.760648   2.458832   4.316495   5.255435
    37  H   12.718038  13.773074   2.084806   5.334772   7.449374
    38  H   13.431430  14.871805   2.007360   5.913668   8.125084
    39  H   11.192162  12.544445   4.530802   2.992067   5.042380
    40  H   12.893582  14.241374   4.527595   4.131871   6.588534
    41  H   11.932729  12.928438   3.536508   4.192211   6.265755
    42  H    7.155542   8.902269   4.804095   5.721714   5.222958
    43  H    7.899698  10.635264   6.160196   1.960518   0.972090
    44  H    2.936617   6.504499   8.655283   6.986618   4.673012
    45  H    2.559051   6.100593  10.382988   9.257427   7.019554
    46  H    3.909176   6.113192   9.451322   9.137777   7.272563
    47  H    4.546603   4.547362   9.711882   9.742546   8.022422
    48  H    2.631022   2.640322  12.797182  10.977758   8.500857
    49  H    5.251387   2.634538  11.354987  11.181185   9.388261
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.250726   0.000000
     8  N    6.078609   6.898671   0.000000
     9  N    4.108425   4.071697   2.862769   0.000000
    10  N    2.838713   2.289855   7.574880   4.873154   0.000000
    11  C    6.362369   6.235443   1.449661   2.494822   7.326454
    12  C    7.314748   8.342459   1.457209   4.319596   8.988726
    13  C    8.525650   9.040225   2.474210   5.091049   9.933340
    14  C    5.545747   4.910928   2.499018   1.443169   6.093728
    15  C    8.673046   8.471057   2.820025   4.836526   9.683316
    16  C    4.881011   6.406708   1.384878   2.496488   6.693501
    17  C    3.625828   4.976160   2.486835   1.408229   5.210381
    18  C    7.782603   8.897601   2.489378   5.091913   9.543329
    19  C    3.617015   2.718559   4.214025   1.359784   3.677422
    20  C    2.370301   4.832322   3.743380   2.405013   4.469194
    21  C    2.396114   2.371529   5.112679   2.418806   2.475035
    22  C    1.237165   3.698655   4.999837   2.873098   2.989931
    23  C    3.016377   1.256089   6.514065   3.718824   1.378046
    24  C    4.145351   2.765091   8.911035   6.150694   1.437264
    25  C    4.676020   3.505033   9.521378   6.870619   2.473700
    26  C    4.802845   4.748511  10.166389   7.673665   3.261747
    27  C    5.586550   3.545738   9.741969   7.115774   3.396016
    28  C    5.812339   5.756154  10.980291   8.610986   4.540967
    29  C    6.471638   4.788222  10.575598   8.102006   4.626129
    30  C    6.567916   5.761585  11.166920   8.798248   5.090373
    31  H    6.564187   6.264788   2.111178   2.920477   7.460470
    32  H    7.320469   8.838628   2.089951   4.787884   9.236057
    33  H    8.638352   9.210133   2.870229   5.262128  10.028449
    34  H    9.448616  10.075955   3.413503   6.133752  10.957867
    35  H    6.050130   4.575791   3.427877   2.108039   6.135479
    36  H    5.938002   5.345940   2.881830   2.106028   6.438357
    37  H    8.926222   8.639000   3.214764   5.171617   9.920905
    38  H    9.569192   9.095941   3.825615   5.627789  10.420913
    39  H    7.151009   8.670635   2.748759   5.014008   9.101990
    40  H    8.767350  10.006401   3.434582   6.156599  10.620794
    41  H    8.050044   8.683857   2.812458   5.096894   9.554094
    42  H    4.544140   2.350669   4.814575   2.109054   3.953846
    43  H    3.574212   6.754706   3.897945   3.927106   6.165048
    44  H    2.113639   3.170704   7.542136   5.026404   0.997166
    45  H    4.468779   3.745525   9.613122   6.890646   2.073624
    46  H    4.927768   2.394297   9.053193   6.211904   2.091166
    47  H    5.856096   2.950375   9.419615   6.739892   3.489180
    48  H    6.246891   6.741095  11.609531   9.357448   5.333223
    49  H    7.319590   5.238336  10.933256   8.524174   5.473847
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.499303   0.000000
    13  C    2.869426   1.535297   0.000000
    14  C    1.555587   3.827622   4.195047   0.000000
    15  C    2.389172   2.517808   1.514995   3.664328   0.000000
    16  C    2.467056   2.460588   3.707765   2.846381   4.195681
    17  C    2.868072   3.826883   4.923386   2.464545   5.076782
    18  C    3.287049   1.530154   2.510931   4.736343   3.205275
    19  C    3.706050   5.668465   6.412449   2.429965   6.027892
    20  C    4.229255   4.953825   6.174557   3.718875   6.430118
    21  C    4.873581   6.538797   7.466153   3.724635   7.241081
    22  C    5.170162   6.312216   7.446153   4.311475   7.503439
    23  C    6.108209   7.953495   8.808382   4.844978   8.445118
    24  C    8.553538  10.336183  11.239275   7.279893  10.890687
    25  C    9.159897  10.905763  11.889210   8.026352  11.512286
    26  C    9.969791  11.495688  12.598492   8.936866  12.348455
    27  C    9.213585  11.113297  12.024191   8.128164  11.495400
    28  C   10.774916  12.257864  13.401689   9.853975  13.126331
    29  C   10.062829  11.888080  12.848997   9.108692  12.310132
    30  C   10.811907  12.439319  13.515077   9.925135  13.102364
    31  H    1.131881   2.921596   3.384714   2.225792   2.724765
    32  H    3.391000   1.134208   2.170180   4.493635   3.458583
    33  H    3.325802   2.176858   1.119708   4.356169   2.164839
    34  H    3.861792   2.172903   1.119032   5.265483   2.166881
    35  H    2.178373   4.658295   4.857453   1.124888   4.003916
    36  H    2.194553   4.079946   4.216783   1.127395   3.793313
    37  H    2.696266   2.852531   2.186156   4.090401   1.121935
    38  H    3.296759   3.497776   2.190690   4.328276   1.121657
    39  H    3.706617   2.186276   3.488265   4.977078   4.181417
    40  H    4.258751   2.168257   2.730527   5.738308   3.645242
    41  H    3.107216   2.197172   2.790173   4.606511   2.935848
    42  H    3.998601   6.242222   6.780353   2.600880   6.163315
    43  H    4.929860   4.632384   6.030172   4.933264   6.708059
    44  H    7.482456   8.905119   9.957883   6.358916   9.852892
    45  H    9.350922  11.028051  11.948671   8.050901  11.683765
    46  H    8.531893  10.502300  11.275387   7.174075  10.797136
    47  H    8.750752  10.809117  11.603646   7.608050  10.965225
    48  H   11.510643  12.840420  14.052024  10.651224  13.862686
    49  H   10.313527  12.218263  13.114354   9.411410  12.472687
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.492367   0.000000
    18  C    3.284885   4.548914   0.000000
    19  C    3.748185   2.397574   6.355280   0.000000
    20  C    2.511074   1.378836   5.527438   2.763667   0.000000
    21  C    4.323763   2.833526   7.139964   1.382946   2.471982
    22  C    3.904635   2.523951   6.852833   2.455933   1.499877
    23  C    5.797622   4.311122   8.519983   2.427924   3.885499
    24  C    8.087457   6.599187  10.851565   4.872195   5.890273
    25  C    8.709389   7.256883  11.227411   5.631214   6.500378
    26  C    9.231600   7.831917  11.736770   6.541380   6.886855
    27  C    9.090073   7.670454  11.338688   5.863843   7.100728
    28  C   10.080901   8.740476  12.343677   7.526969   7.808903
    29  C    9.941074   8.584820  11.955281   6.928615   7.990479
    30  C   10.408408   9.081994  12.444580   7.690414   8.313654
    31  H    3.025144   3.317217   3.165013   3.949698   4.558975
    32  H    2.551894   4.032900   2.162061   6.132078   4.975625
    33  H    3.913900   5.088875   3.446191   6.568154   6.310112
    34  H    4.586339   5.888121   2.587898   7.458005   7.086263
    35  H    3.882385   3.367805   5.399379   2.568341   4.501368
    36  H    3.207347   2.947300   5.251696   2.966843   4.140731
    37  H    4.576482   5.418866   2.977488   6.303889   6.732495
    38  H    5.167211   5.990268   4.228041   6.749814   7.358770
    39  H    3.076201   4.254532   1.116285   6.201296   5.006814
    40  H    4.215409   5.567333   1.116016   7.442252   6.505484
    41  H    3.782738   4.819203   1.115253   6.276071   5.872824
    42  H    4.604501   3.387557   6.936327   1.112619   3.875349
    43  H    2.544772   2.538563   5.075155   4.619815   1.933407
    44  H    6.522357   5.088393   9.426326   4.002019   4.124858
    45  H    8.703515   7.230227  11.609256   5.663017   6.411211
    46  H    8.367442   6.879454  11.074083   4.868970   6.370688
    47  H    8.893325   7.478440  11.092154   5.452098   7.091150
    48  H   10.641343   9.352408  12.877252   8.342588   8.325766
    49  H   10.416833   9.104800  12.218439   7.376947   8.638290
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.446772   0.000000
    23  C    1.484515   2.587200   0.000000
    24  C    3.802463   4.406021   2.447147   0.000000
    25  C    4.558101   5.042567   3.299051   1.502314   0.000000
    26  C    5.329753   5.460837   4.290981   2.529746   1.410381
    27  C    5.029168   5.733987   3.758867   2.514478   1.394686
    28  C    6.377077   6.467546   5.408436   3.823001   2.447022
    29  C    6.113805   6.691705   4.979338   3.798896   2.425076
    30  C    6.712202   7.016764   5.686471   4.305620   2.803539
    31  H    5.065238   5.402274   6.215767   8.619788   9.052066
    32  H    6.853483   6.426079   8.315991  10.631201  11.252715
    33  H    7.606797   7.575087   8.946357  11.350677  12.123796
    34  H    8.486143   8.404708   9.840162  12.267612  12.863610
    35  H    3.945748   4.824027   4.795133   7.169866   7.855428
    36  H    4.187379   4.742883   5.262324   7.627413   8.539791
    37  H    7.494625   7.770360   8.660429  11.087423  11.573425
    38  H    8.022058   8.379923   9.159290  11.590281  12.275756
    39  H    6.793590   6.334856   8.180229  10.415323  10.709140
    40  H    8.221105   7.877790   9.616449  11.942521  12.319569
    41  H    7.158592   7.059283   8.447021  10.790725  11.096938
    42  H    2.160311   3.464806   2.600786   4.915572   5.689953
    43  H    4.392520   3.218022   5.760804   7.570199   8.092990
    44  H    2.651377   2.639750   2.060465   2.080415   2.840819
    45  H    4.526720   4.927888   3.303514   1.128583   2.144631
    46  H    4.054052   4.952675   2.584410   1.127774   2.153944
    47  H    4.834027   5.782752   3.517085   2.709195   2.156325
    48  H    7.135860   7.039798   6.278939   4.705889   3.443358
    49  H    6.726648   7.414637   5.625700   4.681990   3.422924
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.417634   0.000000
    28  C    1.403941   2.806706   0.000000
    29  C    2.798975   1.389479   2.442545   0.000000
    30  C    2.417290   2.415665   1.403648   1.407451   0.000000
    31  H    9.846528   8.971225  10.525156   9.694629  10.448394
    32  H   11.754545  11.587403  12.557186  12.390825  12.855726
    33  H   12.848869  12.345573  13.742788  13.258998  13.931006
    34  H   13.536142  12.972740  14.287731  13.741524  14.380861
    35  H    8.882232   7.781874   9.749578   8.737835   9.676029
    36  H    9.472559   8.738337  10.490679   9.814466  10.639318
    37  H   12.390134  11.454113  13.063034  12.161869  12.949602
    38  H   13.178727  12.231002  13.992329  13.085143  13.941943
    39  H   11.105359  10.874066  11.660348  11.431992  11.814341
    40  H   12.797678  12.441817  13.388933  13.039351  13.501919
    41  H   11.679541  11.071929  12.228414  11.637268  12.204248
    42  H    6.776678   5.728820   7.745230   6.825626   7.757605
    43  H    8.247329   8.770059   9.068847   9.543174   9.681197
    44  H    3.199485   3.940817   4.465783   5.017140   5.228755
    45  H    2.685481   3.342563   4.045839   4.500414   4.775164
    46  H    3.418859   2.619917   4.574418   3.991778   4.788720
    47  H    3.414517   1.102744   3.909287   2.162002   3.417983
    48  H    2.177581   3.904991   1.098300   3.440353   2.179157
    49  H    3.897380   2.168452   3.433292   1.098449   2.172371
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.938892   0.000000
    33  H    4.099058   2.367096   0.000000
    34  H    4.181611   2.613864   1.812339   0.000000
    35  H    2.438609   5.451938   5.103044   5.872678   0.000000
    36  H    3.129846   4.582441   4.085780   5.329847   1.830537
    37  H    2.545314   3.916555   3.107723   2.481315   4.267431
    38  H    3.685571   4.302538   2.457042   2.601236   4.537598
    39  H    3.507565   2.502164   4.305737   3.646033   5.687335
    40  H    4.183676   2.469400   3.610848   2.341990   6.403389
    41  H    2.657668   3.111972   3.864892   2.875282   5.054327
    42  H    4.177621   6.822717   6.936418   7.832399   2.272077
    43  H    5.291209   4.275658   6.142473   6.751165   5.889198
    44  H    7.637505   9.050704  10.047090  10.953643   6.554960
    45  H    9.502027  11.231850  11.985367  12.988901   8.025477
    46  H    8.606322  10.874848  11.368542  12.325699   6.921046
    47  H    8.516644  11.352748  11.912750  12.569271   7.144590
    48  H   11.261287  13.076474  14.397189  14.909756  10.619084
    49  H    9.858039  12.803029  13.579750  13.978923   8.930120
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.479445   0.000000
    38  H    4.252541   1.837837   0.000000
    39  H    5.587189   3.948741   5.249508   0.000000
    40  H    6.152982   3.410781   4.505077   1.811025   0.000000
    41  H    5.258255   2.352301   3.954417   1.814589   1.813153
    42  H    3.075644   6.415168   6.759163   6.906519   8.019151
    43  H    5.247325   7.018045   7.685455   4.375186   5.839563
    44  H    6.705711  10.098715  10.649045   8.894764  10.474133
    45  H    8.294229  11.946992  12.372406  11.148451  12.681116
    46  H    7.473427  11.005874  11.413848  10.740030  12.177026
    47  H    8.192830  10.934626  11.632378  10.729194  12.204853
    48  H   11.289153  13.792564  14.765412  12.126170  13.891217
    49  H   10.164787  12.251298  13.216635  11.742562  13.296731
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.717347   0.000000
    43  H    5.730349   5.714509   0.000000
    44  H    9.531637   4.509286   5.629853   0.000000
    45  H   11.627064   5.774577   7.969083   2.375583   0.000000
    46  H   10.939183   4.660442   8.165680   2.970744   1.834231
    47  H   10.763069   5.124942   8.874520   4.240891   3.663883
    48  H   12.815088   8.651989   9.408309   5.092255   4.763917
    49  H   11.805530   7.157710  10.219067   5.946149   5.450800
                   46         47         48         49
    46  H    0.000000
    47  H    2.373996   0.000000
    48  H    5.542441   5.007527   0.000000
    49  H    4.685988   2.502397   4.341956   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.512302    1.882586   -0.652597
      2          9           0        7.287862   -0.780721    2.869639
      3          8           0       -5.206661   -2.080861   -0.374952
      4          8           0       -3.932208    2.324523    0.316612
      5          8           0       -1.289371    3.017084    0.092399
      6          8           0        1.105917    2.235482   -0.564935
      7          8           0        1.853762   -1.865206   -1.397858
      8          7           0       -4.524924    0.123410    0.319530
      9          7           0       -1.928041   -0.531868   -0.691537
     10          7           0        2.801348    0.209239   -1.603271
     11          6           0       -4.154884   -1.268913    0.158212
     12          6           0       -5.837775    0.436816    0.868765
     13          6           0       -6.916948   -0.508987    0.322891
     14          6           0       -3.013328   -1.464202   -0.880328
     15          6           0       -6.439734   -1.946857    0.325527
     16          6           0       -3.599403    1.134524    0.122182
     17          6           0       -2.207100    0.788335   -0.288674
     18          6           0       -5.859558    0.427797    2.398738
     19          6           0       -0.654060   -0.894529   -0.998884
     20          6           0       -1.185748    1.714097   -0.257106
     21          6           0        0.420994   -0.025168   -0.967059
     22          6           0        0.231126    1.361367   -0.600153
     23          6           0        1.737293   -0.617331   -1.314169
     24          6           0        4.119070   -0.330790   -1.797450
     25          6           0        4.940394   -0.440620   -0.544329
     26          6           0        5.619912    0.684025   -0.031879
     27          6           0        5.050309   -1.660454    0.122807
     28          6           0        6.416697    0.579532    1.119323
     29          6           0        5.833595   -1.788014    1.263353
     30          6           0        6.520537   -0.664732    1.760612
     31          1           0       -3.860074   -1.693081    1.165347
     32          1           0       -6.093652    1.488331    0.529252
     33          1           0       -7.179770   -0.202554   -0.721508
     34          1           0       -7.835532   -0.413520    0.954810
     35          1           0       -2.632134   -2.517147   -0.773697
     36          1           0       -3.440751   -1.337038   -1.915778
     37          1           0       -6.315704   -2.329865    1.372742
     38          1           0       -7.137967   -2.612851   -0.246346
     39          1           0       -5.107460    1.146639    2.803344
     40          1           0       -6.871541    0.740407    2.750386
     41          1           0       -5.638967   -0.588363    2.801910
     42          1           0       -0.492859   -1.955270   -1.293439
     43          1           0       -2.208441    3.258278    0.297566
     44          1           0        2.751748    1.175467   -1.361851
     45          1           0        4.657377    0.352117   -2.516869
     46          1           0        4.024359   -1.351334   -2.267974
     47          1           0        4.494115   -2.531318   -0.262276
     48          1           0        6.945776    1.458070    1.512400
     49          1           0        5.921479   -2.752770    1.781148
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3555604      0.0562530      0.0543788
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1599.4533302059 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.329813947832     A.U. after   14 cycles
             Convg  =    0.5501D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000020747    0.000358720    0.000350205
      2        9          -0.000290616   -0.000001385   -0.000509619
      3        8           0.000810339   -0.000484122    0.000874543
      4        8          -0.000518829    0.002018337    0.001040206
      5        8          -0.000189824    0.000001711   -0.000139745
      6        8          -0.003958446    0.001965094   -0.000103111
      7        8           0.000220215   -0.000819562    0.000202438
      8        7          -0.000871873    0.001484899    0.000079982
      9        7          -0.000199854    0.000408281   -0.000775957
     10        7          -0.001530533    0.000787914    0.000649174
     11        6          -0.000493594   -0.000592087    0.000948569
     12        6           0.000505047   -0.000282613   -0.000990975
     13        6           0.000178209   -0.000228091   -0.000889615
     14        6           0.000332724   -0.000114418   -0.000728558
     15        6           0.000688810    0.000034789    0.000166080
     16        6           0.000732343   -0.000698297   -0.001000713
     17        6           0.001145078   -0.000129234    0.000512897
     18        6           0.000181103    0.000285968   -0.000180669
     19        6          -0.003643197   -0.000718639    0.001449603
     20        6          -0.001301593    0.000863162   -0.000719318
     21        6           0.001720006   -0.001658477   -0.000631269
     22        6           0.002745295   -0.000325818    0.002024913
     23        6           0.000985650   -0.000250035   -0.001486958
     24        6          -0.000188306   -0.000057952    0.000278755
     25        6          -0.000263756    0.000661478    0.000787649
     26        6           0.000181472    0.000286582    0.000602366
     27        6           0.000329256   -0.000700430   -0.000177659
     28        6          -0.000299513    0.000278562   -0.000375094
     29        6          -0.000646716    0.000000706   -0.000894932
     30        6           0.000016112   -0.000244342   -0.000151008
     31        1          -0.000250851    0.000130182   -0.001001014
     32        1          -0.000016769    0.000451695    0.000027435
     33        1           0.000175749   -0.000375257    0.000849740
     34        1           0.000409841   -0.000086690   -0.000021720
     35        1           0.000020119   -0.000769144   -0.000199869
     36        1           0.000555416   -0.000362254    0.000685986
     37        1           0.000010428    0.000088455   -0.000572760
     38        1           0.000853439   -0.000757190    0.000037882
     39        1          -0.000261540    0.000287830   -0.000043599
     40        1           0.000263191    0.000078074    0.000179431
     41        1          -0.000073965   -0.000455835   -0.000159000
     42        1          -0.000220907   -0.000708283   -0.000136723
     43        1           0.001652251    0.000756966   -0.000129300
     44        1           0.001241798    0.000921001   -0.000198590
     45        1          -0.000340154    0.000132443    0.000771808
     46        1          -0.000269692   -0.000892038    0.000168551
     47        1           0.000170524   -0.000617618    0.000064287
     48        1          -0.000250242    0.000395412   -0.000042504
     49        1          -0.000022896   -0.000348449   -0.000492218
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003958446 RMS     0.000835822

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004032975 RMS     0.000678012
 Search for a local minimum.
 Step number   6 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -3.51D-04 DEPred=-4.91D-04 R= 7.16D-01
 SS=  1.41D+00  RLast= 3.43D-01 DXNew= 1.8175D+00 1.0291D+00
 Trust test= 7.16D-01 RLast= 3.43D-01 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00297   0.00402   0.00673   0.00755   0.00925
     Eigenvalues ---    0.00980   0.01042   0.01078   0.01181   0.01224
     Eigenvalues ---    0.01272   0.01388   0.01534   0.01584   0.01608
     Eigenvalues ---    0.01628   0.01657   0.01743   0.01909   0.01995
     Eigenvalues ---    0.02064   0.02154   0.02155   0.02155   0.02155
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02158   0.02262
     Eigenvalues ---    0.02437   0.03224   0.03755   0.04037   0.04275
     Eigenvalues ---    0.04615   0.04782   0.04961   0.04979   0.05154
     Eigenvalues ---    0.05285   0.05504   0.05542   0.05745   0.05784
     Eigenvalues ---    0.06060   0.06131   0.06644   0.06740   0.07796
     Eigenvalues ---    0.08108   0.08646   0.09401   0.10207   0.10313
     Eigenvalues ---    0.11664   0.12148   0.13452   0.15084   0.15445
     Eigenvalues ---    0.15746   0.15792   0.15990   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16035   0.17057   0.17193
     Eigenvalues ---    0.19642   0.20373   0.21617   0.22223   0.22374
     Eigenvalues ---    0.22445   0.23491   0.23553   0.24252   0.24652
     Eigenvalues ---    0.24897   0.24951   0.24984   0.24989   0.24999
     Eigenvalues ---    0.25001   0.25023   0.25098   0.25252   0.28122
     Eigenvalues ---    0.28583   0.29106   0.29802   0.30539   0.31583
     Eigenvalues ---    0.32207   0.33193   0.33491   0.33856   0.33888
     Eigenvalues ---    0.33915   0.33969   0.34026   0.34096   0.34132
     Eigenvalues ---    0.34198   0.34214   0.34239   0.34259   0.34288
     Eigenvalues ---    0.34326   0.34898   0.35177   0.35279   0.35318
     Eigenvalues ---    0.35411   0.37026   0.38691   0.38907   0.39678
     Eigenvalues ---    0.40989   0.42472   0.42537   0.42721   0.44622
     Eigenvalues ---    0.44959   0.46295   0.46457   0.46468   0.47043
     Eigenvalues ---    0.48413   0.48837   0.50997   0.53336   0.56443
     Eigenvalues ---    0.57057   0.57310   0.76745   0.90230   0.90672
     Eigenvalues ---    0.995341000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-1.86197703D-04.
 DIIS coeffs:      0.76321      0.17987      0.05692
 Iteration  1 RMS(Cart)=  0.02287677 RMS(Int)=  0.00016922
 Iteration  2 RMS(Cart)=  0.00022864 RMS(Int)=  0.00008986
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00008986
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55876   0.00050   0.00048  -0.00070  -0.00022   2.55854
    R2        2.55790   0.00058   0.00055  -0.00059  -0.00004   2.55786
    R3        2.70552   0.00207   0.00041   0.00295   0.00336   2.70888
    R4        2.69185   0.00106   0.00134  -0.00034   0.00101   2.69286
    R5        2.36379   0.00176   0.00036   0.00124   0.00160   2.36538
    R6        3.70484  -0.00060  -0.00163  -0.00526  -0.00692   3.69793
    R7        2.55684   0.00111   0.00021   0.00130   0.00152   2.55836
    R8        1.83698   0.00137   0.00079   0.00147   0.00224   1.83923
    R9        2.33790   0.00403   0.00046   0.00314   0.00357   2.34147
   R10        3.99420  -0.00048   0.01310  -0.02981  -0.01692   3.97728
   R11        2.37366   0.00074   0.00047  -0.00075  -0.00027   2.37339
   R12        2.73946   0.00154   0.00211  -0.00070   0.00140   2.74086
   R13        2.75373   0.00185   0.00023   0.00386   0.00407   2.75780
   R14        2.61704   0.00116   0.00067  -0.00005   0.00061   2.61765
   R15        2.72719   0.00237   0.00096   0.00312   0.00409   2.73129
   R16        2.66117   0.00193   0.00139   0.00022   0.00153   2.66270
   R17        2.56962   0.00336   0.00135   0.00302   0.00431   2.57393
   R18        2.60413   0.00267   0.00023   0.00285   0.00316   2.60729
   R19        2.71604   0.00205  -0.00022   0.00407   0.00385   2.71989
   R20        1.88437   0.00069  -0.00057   0.00224   0.00153   1.88590
   R21        2.93963   0.00105   0.00053   0.00163   0.00216   2.94179
   R22        2.13894   0.00101   0.00055   0.00205   0.00260   2.14154
   R23        2.90129   0.00149   0.00088   0.00220   0.00308   2.90437
   R24        2.89157   0.00025  -0.00037   0.00144   0.00107   2.89264
   R25        2.14334   0.00038   0.00034   0.00078   0.00112   2.14446
   R26        2.86293  -0.00005  -0.00003  -0.00019  -0.00023   2.86270
   R27        2.11594   0.00086   0.00047   0.00204   0.00251   2.11845
   R28        2.11466   0.00033  -0.00048   0.00199   0.00152   2.11618
   R29        2.12573   0.00073  -0.00005   0.00239   0.00234   2.12807
   R30        2.13047   0.00089   0.00038   0.00212   0.00250   2.13296
   R31        2.12015   0.00056   0.00009   0.00171   0.00180   2.12195
   R32        2.11962   0.00108  -0.00004   0.00322   0.00318   2.12280
   R33        2.82016   0.00171   0.00099   0.00199   0.00300   2.82316
   R34        2.60562   0.00222   0.00064   0.00236   0.00300   2.60863
   R35        2.10947   0.00039  -0.00008   0.00175   0.00168   2.11115
   R36        2.10896   0.00022  -0.00006   0.00106   0.00100   2.10997
   R37        2.10752   0.00047  -0.00013   0.00202   0.00189   2.10941
   R38        2.61339  -0.00049   0.00006  -0.00253  -0.00245   2.61094
   R39        2.10255   0.00073   0.00001   0.00195   0.00196   2.10451
   R40        2.83436   0.00154   0.00120  -0.00058   0.00068   2.83504
   R41        2.73400   0.00240   0.00178   0.00019   0.00219   2.73620
   R42        2.80533   0.00133   0.00190  -0.00244  -0.00033   2.80499
   R43        2.83896   0.00131   0.00093   0.00093   0.00186   2.84082
   R44        2.13271   0.00082   0.00051   0.00155   0.00206   2.13478
   R45        2.13118   0.00088   0.00059   0.00162   0.00221   2.13339
   R46        2.66523   0.00088   0.00113  -0.00176  -0.00063   2.66460
   R47        2.63557   0.00193   0.00095   0.00072   0.00167   2.63724
   R48        2.65306   0.00134   0.00091  -0.00051   0.00039   2.65346
   R49        2.62574   0.00152   0.00106  -0.00006   0.00100   2.62674
   R50        2.08388   0.00062   0.00035   0.00093   0.00128   2.08516
   R51        2.65251   0.00097   0.00092  -0.00116  -0.00025   2.65226
   R52        2.07549   0.00047   0.00013   0.00105   0.00118   2.07667
   R53        2.65970   0.00038   0.00049  -0.00138  -0.00089   2.65881
   R54        2.07577   0.00059   0.00021   0.00125   0.00146   2.07723
    A1        1.98172   0.00059  -0.00006   0.00166   0.00162   1.98333
    A2        1.94537   0.00122   0.00020   0.00662   0.00686   1.95223
    A3        2.06972  -0.00063   0.00008  -0.00375  -0.00364   2.06608
    A4        2.11155  -0.00018  -0.00269   0.00443   0.00180   2.11335
    A5        2.09299   0.00084   0.00101   0.00268   0.00373   2.09672
    A6        2.08754  -0.00093  -0.00151  -0.00062  -0.00207   2.08547
    A7        2.09751   0.00081   0.00120   0.00049   0.00168   2.09919
    A8        2.09480   0.00012   0.00059  -0.00062  -0.00005   2.09475
    A9        2.10703   0.00101   0.00208   0.00117   0.00356   2.11059
   A10        2.08519  -0.00118   0.00096  -0.00735  -0.00574   2.07944
   A11        2.02906   0.00031   0.00373  -0.00161   0.00243   2.03149
   A12        1.98080  -0.00023   0.00007  -0.00056  -0.00049   1.98030
   A13        1.79188   0.00021   0.00210  -0.00259  -0.00049   1.79139
   A14        1.88617   0.00007   0.00016   0.00097   0.00112   1.88729
   A15        1.96296   0.00030  -0.00229   0.00685   0.00457   1.96753
   A16        1.90434  -0.00015   0.00010  -0.00357  -0.00347   1.90087
   A17        1.93463  -0.00020   0.00000  -0.00113  -0.00113   1.93350
   A18        1.94633   0.00027  -0.00041   0.00165   0.00124   1.94757
   A19        1.96972   0.00030   0.00137  -0.00022   0.00115   1.97086
   A20        1.86483  -0.00029  -0.00168   0.00193   0.00025   1.86509
   A21        1.91970  -0.00033   0.00064  -0.00200  -0.00134   1.91836
   A22        1.88191   0.00007   0.00057  -0.00048   0.00008   1.88199
   A23        1.87712  -0.00004  -0.00060  -0.00086  -0.00147   1.87566
   A24        1.94190   0.00044  -0.00112   0.00179   0.00072   1.94262
   A25        1.90502   0.00001  -0.00009   0.00151   0.00142   1.90644
   A26        1.90040   0.00007   0.00081   0.00114   0.00194   1.90234
   A27        1.91272  -0.00029  -0.00108  -0.00211  -0.00321   1.90951
   A28        1.91618  -0.00028   0.00139  -0.00206  -0.00068   1.91550
   A29        1.88672   0.00005   0.00012  -0.00030  -0.00018   1.88654
   A30        1.96430   0.00047  -0.00108   0.00463   0.00358   1.96788
   A31        1.91503   0.00006   0.00117   0.00034   0.00149   1.91652
   A32        1.90963   0.00006   0.00023   0.00017   0.00040   1.91002
   A33        1.87854  -0.00017   0.00051  -0.00188  -0.00141   1.87713
   A34        1.89736  -0.00040  -0.00061  -0.00170  -0.00230   1.89506
   A35        1.89770  -0.00003  -0.00021  -0.00180  -0.00200   1.89570
   A36        1.94024  -0.00028  -0.00238   0.00091  -0.00144   1.93881
   A37        1.90836   0.00010  -0.00011   0.00112   0.00101   1.90937
   A38        1.80523   0.00034   0.00075   0.00181   0.00254   1.80777
   A39        1.93955  -0.00015  -0.00018  -0.00098  -0.00115   1.93839
   A40        1.94611   0.00010   0.00182  -0.00178   0.00002   1.94613
   A41        1.91985  -0.00008   0.00013  -0.00086  -0.00072   1.91913
   A42        2.08820   0.00075   0.00018   0.00369   0.00383   2.09203
   A43        2.10796  -0.00090  -0.00042  -0.00379  -0.00418   2.10378
   A44        2.08675   0.00015   0.00030   0.00023   0.00055   2.08729
   A45        2.07271   0.00042   0.00033   0.00173   0.00204   2.07475
   A46        2.08197  -0.00012   0.00018   0.00020   0.00034   2.08231
   A47        2.12824  -0.00030  -0.00054  -0.00201  -0.00250   2.12574
   A48        1.92733   0.00007  -0.00051   0.00120   0.00070   1.92803
   A49        1.90320  -0.00033  -0.00026  -0.00191  -0.00218   1.90102
   A50        1.94338  -0.00015   0.00054  -0.00179  -0.00126   1.94212
   A51        1.89268   0.00012   0.00026   0.00035   0.00061   1.89329
   A52        1.89911   0.00010  -0.00004   0.00128   0.00123   1.90034
   A53        1.89723   0.00021   0.00002   0.00093   0.00096   1.89819
   A54        2.15970  -0.00052  -0.00126  -0.00049  -0.00166   2.15804
   A55        2.03739   0.00035   0.00037   0.00106   0.00138   2.03878
   A56        2.08608   0.00017   0.00088  -0.00055   0.00028   2.08636
   A57        2.20901  -0.00039  -0.00086  -0.00033  -0.00119   2.20782
   A58        1.93682   0.00062   0.00110   0.00076   0.00174   1.93856
   A59        2.13721  -0.00023  -0.00021  -0.00042  -0.00050   2.13671
   A60        2.10166   0.00075   0.00123   0.00143   0.00261   2.10426
   A61        2.01877  -0.00058   0.00019  -0.00155  -0.00178   2.01700
   A62        2.16271  -0.00018  -0.00148   0.00017  -0.00083   2.16188
   A63        2.08897   0.00095   0.00157   0.00269   0.00361   2.09258
   A64        2.20378  -0.00094  -0.00110  -0.00199  -0.00324   2.20054
   A65        1.99035   0.00000  -0.00049  -0.00017  -0.00088   1.98948
   A66        2.10635   0.00006   0.00004   0.00117   0.00101   2.10736
   A67        2.08757  -0.00038  -0.00024  -0.00040  -0.00085   2.08672
   A68        2.08799   0.00030  -0.00035  -0.00011   0.00015   2.08814
   A69        1.99985   0.00041   0.00086   0.00025   0.00111   2.00096
   A70        1.87137  -0.00011   0.00108  -0.00197  -0.00089   1.87049
   A71        1.89587   0.00012  -0.00020   0.00207   0.00187   1.89774
   A72        1.89145  -0.00007  -0.00144   0.00204   0.00060   1.89205
   A73        1.90474  -0.00026  -0.00039  -0.00054  -0.00093   1.90380
   A74        1.89829  -0.00011   0.00009  -0.00203  -0.00194   1.89634
   A75        2.10386   0.00021  -0.00051   0.00130   0.00078   2.10465
   A76        2.10137   0.00010   0.00081  -0.00105  -0.00023   2.10113
   A77        2.07792  -0.00031  -0.00029  -0.00024  -0.00054   2.07738
   A78        2.09554   0.00007  -0.00009   0.00018   0.00010   2.09564
   A79        2.07931   0.00000   0.00009  -0.00024  -0.00014   2.07917
   A80        2.10833  -0.00007  -0.00001   0.00005   0.00005   2.10838
   A81        2.11457   0.00012   0.00025   0.00011   0.00036   2.11492
   A82        2.07593   0.00004   0.00006   0.00030   0.00036   2.07630
   A83        2.09263  -0.00015  -0.00032  -0.00040  -0.00072   2.09191
   A84        2.07440   0.00027   0.00012   0.00016   0.00028   2.07469
   A85        2.10288  -0.00013  -0.00005  -0.00012  -0.00017   2.10270
   A86        2.10590  -0.00013  -0.00007  -0.00004  -0.00011   2.10578
   A87        2.08504  -0.00011  -0.00008  -0.00057  -0.00065   2.08440
   A88        2.10909   0.00013   0.00013   0.00049   0.00062   2.10971
   A89        2.08905  -0.00002  -0.00006   0.00008   0.00002   2.08908
   A90        2.08544   0.00007   0.00002   0.00005   0.00007   2.08551
   A91        2.09182  -0.00018  -0.00004  -0.00057  -0.00061   2.09121
   A92        2.10592   0.00011   0.00002   0.00052   0.00054   2.10646
    D1       -0.89600  -0.00008   0.00095  -0.00474  -0.00380  -0.89980
    D2       -3.01929  -0.00046   0.00233  -0.01106  -0.00877  -3.02806
    D3        1.21849  -0.00037   0.00124  -0.00894  -0.00773   1.21077
    D4        1.01586  -0.00012   0.00380  -0.00370   0.00011   1.01596
    D5       -1.13200   0.00019   0.00567  -0.00384   0.00183  -1.13017
    D6        3.10635   0.00006   0.00519  -0.00430   0.00090   3.10724
    D7       -0.03965  -0.00008   0.00582  -0.01082  -0.00500  -0.04465
    D8        3.11995  -0.00014   0.00335  -0.01166  -0.00830   3.11165
    D9        0.74816  -0.00028  -0.00359   0.00664   0.00306   0.75123
   D10        2.77290   0.00004  -0.00243   0.00764   0.00524   2.77814
   D11       -1.35610  -0.00011  -0.00391   0.00831   0.00442  -1.35168
   D12       -2.53671   0.00001  -0.01431   0.03369   0.01931  -2.51740
   D13       -0.51198   0.00033  -0.01315   0.03469   0.02149  -0.49048
   D14        1.64221   0.00018  -0.01463   0.03536   0.02067   1.66288
   D15       -0.69523   0.00007   0.00086  -0.00322  -0.00238  -0.69761
   D16        1.47597   0.00007   0.00244  -0.00476  -0.00232   1.47365
   D17       -2.74761   0.00001   0.00140  -0.00471  -0.00330  -2.75092
   D18        2.58808  -0.00014   0.01188  -0.03014  -0.01832   2.56976
   D19       -1.52391  -0.00014   0.01346  -0.03167  -0.01826  -1.54216
   D20        0.53569  -0.00020   0.01242  -0.03162  -0.01924   0.51645
   D21       -3.09519  -0.00047   0.00237  -0.02547  -0.02311  -3.11830
   D22        0.02108  -0.00010   0.00773  -0.01977  -0.01203   0.00905
   D23       -0.09877  -0.00030  -0.00860   0.00142  -0.00718  -0.10595
   D24        3.01750   0.00007  -0.00325   0.00712   0.00391   3.02140
   D25       -0.64111   0.00018  -0.00122   0.00361   0.00237  -0.63874
   D26       -2.73233   0.00005  -0.00195   0.00274   0.00078  -2.73155
   D27        1.47021   0.00002  -0.00254   0.00463   0.00209   1.47230
   D28        2.58806   0.00020  -0.00537   0.01335   0.00797   2.59603
   D29        0.49684   0.00007  -0.00609   0.01249   0.00638   0.50322
   D30       -1.58380   0.00004  -0.00669   0.01438   0.00769  -1.57611
   D31        0.15200   0.00006  -0.00476   0.01254   0.00777   0.15977
   D32       -3.01369  -0.00010  -0.00610   0.00882   0.00269  -3.01100
   D33       -3.07703   0.00007  -0.00059   0.00286   0.00227  -3.07476
   D34        0.04045  -0.00009  -0.00193  -0.00086  -0.00281   0.03765
   D35        3.03152   0.00004   0.00487  -0.00752  -0.00269   3.02883
   D36       -0.10597  -0.00023   0.00225  -0.01339  -0.01115  -0.11712
   D37       -0.02212   0.00011   0.00079   0.00226   0.00304  -0.01908
   D38        3.12357  -0.00015  -0.00183  -0.00360  -0.00542   3.11815
   D39       -0.17483   0.00005   0.00860  -0.00308   0.00551  -0.16933
   D40        3.02114   0.00054   0.01552  -0.01717  -0.00162   3.01952
   D41       -2.93193  -0.00045  -0.01618   0.02048   0.00429  -2.92764
   D42        0.26405   0.00004  -0.00926   0.00640  -0.00285   0.26120
   D43       -1.55897  -0.00018   0.00577  -0.02447  -0.01865  -1.57762
   D44        2.62441  -0.00027   0.00629  -0.02581  -0.01948   2.60493
   D45        0.57579  -0.00014   0.00570  -0.02343  -0.01769   0.55811
   D46        1.20993  -0.00001   0.02940  -0.04855  -0.01920   1.19073
   D47       -0.88987  -0.00010   0.02991  -0.04989  -0.02002  -0.90990
   D48       -2.93849   0.00002   0.02933  -0.04752  -0.01823  -2.95673
   D49        2.94352  -0.00010   0.01064  -0.02498  -0.01432   2.92919
   D50       -1.22744   0.00015   0.01176  -0.02296  -0.01118  -1.23862
   D51        0.82518  -0.00020   0.01146  -0.02703  -0.01555   0.80964
   D52        0.80812  -0.00011   0.01045  -0.02628  -0.01584   0.79229
   D53        2.92036   0.00014   0.01157  -0.02426  -0.01270   2.90766
   D54       -1.31021  -0.00021   0.01128  -0.02833  -0.01706  -1.32727
   D55       -1.32907   0.00001   0.01194  -0.02571  -0.01378  -1.34284
   D56        0.78317   0.00026   0.01306  -0.02369  -0.01064   0.77253
   D57        2.83579  -0.00009   0.01276  -0.02776  -0.01500   2.82079
   D58        0.77355   0.00027   0.00437  -0.00318   0.00118   0.77473
   D59       -1.33941   0.00035   0.00649  -0.00270   0.00378  -1.33562
   D60        2.88778   0.00024   0.00593  -0.00386   0.00207   2.88985
   D61       -1.42547  -0.00008   0.00241  -0.00261  -0.00022  -1.42568
   D62        2.74475   0.00001   0.00452  -0.00212   0.00239   2.74715
   D63        0.68875  -0.00010   0.00396  -0.00328   0.00068   0.68943
   D64        2.81561   0.00011   0.00245  -0.00021   0.00223   2.81784
   D65        0.70265   0.00019   0.00456   0.00028   0.00483   0.70748
   D66       -1.35335   0.00009   0.00400  -0.00088   0.00312  -1.35023
   D67        0.99877  -0.00016   0.00635  -0.01537  -0.00902   0.98975
   D68        3.07674  -0.00018   0.00620  -0.01540  -0.00920   3.06754
   D69       -1.11304  -0.00023   0.00639  -0.01660  -0.01021  -1.12324
   D70       -3.09871   0.00016   0.00733  -0.01491  -0.00758  -3.10629
   D71       -1.02074   0.00014   0.00718  -0.01494  -0.00776  -1.02850
   D72        1.07267   0.00009   0.00737  -0.01614  -0.00877   1.06391
   D73       -1.05362   0.00004   0.00802  -0.01706  -0.00905  -1.06267
   D74        1.02435   0.00003   0.00786  -0.01709  -0.00923   1.01512
   D75        3.11776  -0.00002   0.00806  -0.01829  -0.01024   3.10753
   D76       -0.94842   0.00022  -0.00608   0.00792   0.00184  -0.94658
   D77        1.18142   0.00004  -0.00799   0.00931   0.00133   1.18275
   D78       -2.95299  -0.00009  -0.00664   0.00621  -0.00043  -2.95341
   D79        1.16002   0.00031  -0.00762   0.00957   0.00195   1.16197
   D80       -2.99332   0.00014  -0.00952   0.01096   0.00144  -2.99188
   D81       -0.84454   0.00001  -0.00817   0.00786  -0.00032  -0.84486
   D82       -3.05338   0.00003  -0.00729   0.00669  -0.00060  -3.05398
   D83       -0.92353  -0.00014  -0.00920   0.00808  -0.00112  -0.92465
   D84        1.22524  -0.00027  -0.00785   0.00499  -0.00287   1.22237
   D85       -2.97592   0.00014   0.00719   0.00027   0.00745  -2.96847
   D86        0.19045   0.00030   0.00855   0.00406   0.01262   0.20307
   D87        0.19129  -0.00026   0.00177  -0.00561  -0.00383   0.18746
   D88       -2.92553  -0.00009   0.00313  -0.00182   0.00134  -2.92419
   D89        3.13052   0.00016   0.00012   0.00603   0.00619   3.13671
   D90       -0.03100   0.00024   0.00286   0.00697   0.00985  -0.02115
   D91       -0.03597   0.00001  -0.00125   0.00224   0.00102  -0.03495
   D92        3.08569   0.00008   0.00149   0.00318   0.00468   3.09037
   D93       -0.00691  -0.00027  -0.00051  -0.00980  -0.01030  -0.01720
   D94        3.12419  -0.00034  -0.00435  -0.00543  -0.00973   3.11446
   D95        3.13048  -0.00001   0.00217  -0.00378  -0.00162   3.12886
   D96       -0.02161  -0.00007  -0.00166   0.00059  -0.00105  -0.02267
   D97       -0.02695   0.00052   0.00603   0.02886   0.03499   0.00803
   D98        3.12768  -0.00031  -0.00011  -0.01266  -0.01278   3.11490
   D99        3.13178   0.00046   0.00368   0.02806   0.03186  -3.11955
   D100       0.00323  -0.00037  -0.00246  -0.01346  -0.01590  -0.01267
   D101      -3.11177  -0.00053  -0.00536  -0.03034  -0.03562   3.13580
   D102       0.01577   0.00038   0.00125   0.01443   0.01568   0.03145
   D103       0.04123  -0.00046  -0.00123  -0.03508  -0.03623   0.00500
   D104      -3.11442   0.00045   0.00538   0.00970   0.01507  -3.09935
   D105      -0.20019   0.00027  -0.01049   0.01355   0.00305  -0.19714
   D106       2.88761  -0.00020  -0.01733   0.02753   0.01015   2.89776
   D107       2.93050   0.00021  -0.01443   0.01810   0.00366   2.93415
   D108      -0.26489  -0.00026  -0.02127   0.03208   0.01076  -0.25413
   D109      -1.41906   0.00002   0.00898  -0.01823  -0.00926  -1.42831
   D110       1.73181  -0.00001   0.00812  -0.01874  -0.01062   1.72119
   D111       0.66957   0.00009   0.00987  -0.01911  -0.00924   0.66034
   D112      -2.46274   0.00006   0.00902  -0.01963  -0.01061  -2.47335
   D113       2.73418  -0.00022   0.00894  -0.02069  -0.01175   2.72243
   D114      -0.39813  -0.00025   0.00808  -0.02120  -0.01312  -0.41125
   D115       0.02533  -0.00009  -0.00204  -0.00084  -0.00288   0.02245
   D116      -3.11274  -0.00009  -0.00172  -0.00114  -0.00286  -3.11560
   D117      -3.12541  -0.00005  -0.00119  -0.00034  -0.00153  -3.12694
   D118       0.01970  -0.00006  -0.00087  -0.00064  -0.00151   0.01819
   D119       3.11211   0.00011   0.00152   0.00247   0.00398   3.11610
   D120      -0.04076   0.00010   0.00074   0.00362   0.00436  -0.03640
   D121      -0.02034   0.00007   0.00068   0.00195   0.00263  -0.01771
   D122       3.10998   0.00006  -0.00010   0.00311   0.00301   3.11298
   D123       3.13795  -0.00001   0.00066  -0.00110  -0.00045   3.13751
   D124       0.00060   0.00000   0.00077  -0.00107  -0.00030   0.00030
   D125      -0.00713   0.00000   0.00034  -0.00080  -0.00047  -0.00759
   D126       3.13870   0.00000   0.00045  -0.00077  -0.00032   3.13839
   D127       0.00839  -0.00004   0.00004  -0.00180  -0.00176   0.00663
   D128      -3.13488  -0.00007  -0.00097  -0.00136  -0.00233  -3.13721
   D129      -3.12182  -0.00003   0.00082  -0.00297  -0.00214  -3.12396
   D130       0.01810  -0.00006  -0.00019  -0.00253  -0.00272   0.01538
   D131       3.13882   0.00003   0.00037   0.00090   0.00127   3.14010
   D132      -0.00510   0.00004   0.00039   0.00096   0.00135  -0.00375
   D133      -0.00701   0.00003   0.00026   0.00087   0.00112  -0.00589
   D134       3.13224   0.00003   0.00027   0.00093   0.00120   3.13345
   D135      -3.13935  -0.00002  -0.00056   0.00037  -0.00019  -3.13955
   D136       0.00458  -0.00002  -0.00058   0.00031  -0.00028   0.00431
   D137       0.00389   0.00002   0.00044  -0.00006   0.00038   0.00427
   D138      -3.13536   0.00002   0.00042  -0.00012   0.00030  -3.13506
         Item               Value     Threshold  Converged?
 Maximum Force            0.004033     0.000450     NO 
 RMS     Force            0.000678     0.000300     NO 
 Maximum Displacement     0.088296     0.001800     NO 
 RMS     Displacement     0.022875     0.001200     NO 
 Predicted change in Energy=-2.008000D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.424296    1.671435    1.263974
      2          9           0       -7.243125    0.096406   -2.842388
      3          8           0        5.309536   -2.084006   -0.207425
      4          8           0        4.024119    2.343929    0.272143
      5          8           0        1.393238    2.952274    0.704390
      6          8           0       -1.004639    2.023954    1.160418
      7          8           0       -1.747355   -2.150024    0.914745
      8          7           0        4.611591    0.220889   -0.327755
      9          7           0        2.027672   -0.681308    0.528407
     10          7           0       -2.689383   -0.199814    1.664352
     11          6           0        4.247669   -1.170833   -0.513056
     12          6           0        5.918827    0.664893   -0.800761
     13          6           0        7.008056   -0.381807   -0.517649
     14          6           0        3.115309   -1.630052    0.451458
     15          6           0        6.534490   -1.777494   -0.867849
     16          6           0        3.692761    1.143642    0.144541
     17          6           0        2.306607    0.699010    0.480367
     18          6           0        5.922036    1.031838   -2.286844
     19          6           0        0.755529   -1.111977    0.755134
     20          6           0        1.288400    1.602521    0.709486
     21          6           0       -0.313294   -0.263081    0.969496
     22          6           0       -0.122254    1.172117    0.984286
     23          6           0       -1.627982   -0.924575    1.162584
     24          6           0       -4.010687   -0.767496    1.723400
     25          6           0       -4.852219   -0.525349    0.501480
     26          6           0       -5.539126    0.694569    0.333571
     27          6           0       -4.972048   -1.510518   -0.479690
     28          6           0       -6.351144    0.913648   -0.790826
     29          6           0       -5.769621   -1.315750   -1.601327
     30          6           0       -6.462376   -0.100740   -1.754414
     31          1           0        3.945042   -1.330645   -1.593402
     32          1           0        6.178599    1.603137   -0.217676
     33          1           0        7.283619   -0.343493    0.568314
     34          1           0        7.919976   -0.130142   -1.116896
     35          1           0        2.731839   -2.620718    0.077705
     36          1           0        3.556993   -1.779261    1.479394
     37          1           0        6.398992   -1.891285   -1.976710
     38          1           0        7.243253   -2.560806   -0.485794
     39          1           0        5.157862    1.819359   -2.496425
     40          1           0        6.927808    1.433526   -2.558408
     41          1           0        5.707110    0.141158   -2.924429
     42          1           0        0.591312   -2.213453    0.759375
     43          1           0        2.309462    3.243937    0.553618
     44          1           0       -2.633435    0.796469    1.680046
     45          1           0       -4.532382   -0.306274    2.612936
     46          1           0       -3.920129   -1.879696    1.894643
     47          1           0       -4.412448   -2.454033   -0.360674
     48          1           0       -6.886475    1.865323   -0.914818
     49          1           0       -5.863687   -2.096705   -2.369147
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.759313   0.000000
     3  O   11.466625  13.010247   0.000000
     4  O    9.524103  11.903884   4.635611   0.000000
     5  O    6.959343   9.763318   6.444603   2.734677   0.000000
     6  O    4.434903   7.658760   7.656052   5.116623   2.611428
     7  O    5.314641   7.026094   7.145861   7.342919   5.995083
     8  N   10.264342  12.119124   2.411254   2.283046   4.345525
     9  N    7.849095   9.895189   3.644124   3.633667   3.692749
    10  N    3.337907   6.413658   8.428311   7.313002   5.246426
    11  C   10.236368  11.792796   1.433477   3.608332   5.160423
    12  C   11.573362  13.331482   2.877452   2.749583   5.289476
    13  C   12.726090  14.447465   2.424601   4.117922   6.643467
    14  C    9.191564  11.005782   2.335558   4.080516   4.901756
    15  C   12.627444  14.043966   1.424999   4.958595   7.160664
    16  C    9.200675  11.384728   3.627058   1.251707   2.978655
    17  C    7.831125  10.129226   4.151604   2.387251   2.441645
    18  C   11.906160  13.210039   3.795738   3.445590   5.757219
    19  C    6.796804   8.853294   4.755032   4.781239   4.114290
    20  C    6.735912   9.363286   5.531793   2.867946   1.353828
    21  C    5.472789   7.917212   6.026369   5.108420   3.649800
    22  C    5.332841   8.155206   6.444133   4.367231   2.354573
    23  C    4.600169   6.972233   7.165916   6.589556   4.936362
    24  C    2.856177   5.660513   9.608737   8.737575   6.639087
    25  C    2.394687   4.157458  10.305009   9.331385   7.151277
    26  C    1.353921   3.653509  11.211897   9.704629   7.300165
    27  C    3.656463   3.649977  10.301164   9.815959   7.863551
    28  C    2.378127   2.381685  12.053951  10.527189   8.146602
    29  C    4.153609   2.388646  11.192895  10.621699   8.650949
    30  C    3.650874   1.353559  12.037626  10.956730   8.779367
    31  H   10.245076  11.347754   2.085744   4.121772   5.489531
    32  H   11.697313  13.758707   3.788192   2.330339   5.056684
    33  H   12.885457  14.928252   2.743750   4.234890   6.751088
    34  H   13.674203  15.262643   3.385132   4.819559   7.444238
    35  H    9.292597  10.742887   2.648373   5.133762   5.765659
    36  H    9.623787  11.782974   2.451455   4.321615   5.260217
    37  H   12.766564  13.813315   2.086726   5.351112   7.463641
    38  H   13.469980  14.915410   2.010993   5.915549   8.126085
    39  H   11.231410  12.524885   4.527558   3.037354   5.069626
    40  H   12.932196  14.236709   4.529785   4.155991   6.601811
    41  H   11.991359  12.950573   3.534336   4.231162   6.299222
    42  H    7.178754   8.926732   4.817997   5.726368   5.227890
    43  H    7.923913  10.615636   6.161705   1.956858   0.973276
    44  H    2.954250   6.495517   8.657393   6.978528   4.670491
    45  H    2.554709   6.104985  10.391251   9.258326   7.026639
    46  H    3.907786   6.114470   9.468218   9.142352   7.279870
    47  H    4.547835   4.547128   9.730230   9.726077   8.004281
    48  H    2.631101   2.640415  12.839014  10.985400   8.506289
    49  H    5.252762   2.633732  11.380426  11.156359   9.359582
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246655   0.000000
     8  N    6.083399   6.899364   0.000000
     9  N    4.112516   4.069055   2.867684   0.000000
    10  N    2.835041   2.291865   7.579558   4.875737   0.000000
    11  C    6.371336   6.240011   1.450401   2.500533   7.335304
    12  C    7.323091   8.344882   1.459363   4.326666   8.995876
    13  C    8.532695   9.046301   2.478376   5.097858   9.941558
    14  C    5.552329   4.912281   2.504398   1.445334   6.100094
    15  C    8.683510   8.479703   2.825380   4.843817   9.694377
    16  C    4.885951   6.405959   1.385202   2.500063   6.696750
    17  C    3.630744   4.973961   2.488897   1.409039   5.212449
    18  C    7.800432   8.899100   2.492577   5.101626   9.554343
    19  C    3.618910   2.714304   4.221183   1.362067   3.677790
    20  C    2.374653   4.831101   3.745447   2.407319   4.470228
    21  C    2.396860   2.370671   5.115816   2.418593   2.476414
    22  C    1.239052   3.698975   5.003556   2.874925   2.989120
    23  C    3.013699   1.255946   6.516553   3.718220   1.379718
    24  C    4.140708   2.772721   8.917837   6.156071   1.439303
    25  C    4.662297   3.528533   9.529334   6.881711   2.477116
    26  C    4.797136   4.775669  10.183260   7.693337   3.269852
    27  C    5.560826   3.571004   9.739969   7.120388   3.394911
    28  C    5.798728   5.787049  10.994358   8.630690   4.547107
    29  C    6.440956   4.817184  10.571320   8.107778   4.625779
    30  C    6.541977   5.792703  11.170119   8.810746   5.092470
    31  H    6.583024   6.274198   2.110310   2.932579   7.477121
    32  H    7.326332   8.842474   2.092425   4.796408   9.243039
    33  H    8.640059   9.216402   2.874230   5.266944  10.034078
    34  H    9.459125  10.082894   3.419265   6.142479  10.968076
    35  H    6.058590   4.580979   3.431121   2.111941   6.145557
    36  H    5.947661   5.347186   2.894574   2.109194   6.445625
    37  H    8.943401   8.648146   3.221045   5.181515   9.935641
    38  H    9.579027   9.108308   3.832551   5.635903  10.433344
    39  H    7.168737   8.664531   2.748936   5.020063   9.108698
    40  H    8.780774  10.008150   3.436737   6.165410  10.629669
    41  H    8.079510   8.692401   2.819439   5.112416   9.574669
    42  H    4.545713   2.344680   4.823952   2.112804   3.954324
    43  H    3.583271   6.758920   3.900697   3.935428   6.171030
    44  H    2.104687   3.170591   7.540090   5.023546   0.997977
    45  H    4.470429   3.746951   9.619657   6.893491   2.075522
    46  H    4.927235   2.398797   9.063209   6.219250   2.095178
    47  H    5.829173   2.970158   9.412204   6.738558   3.485855
    48  H    6.239212   6.773542  11.629890   9.382443   5.341581
    49  H    7.283406   5.266021  10.921079   8.524829   5.472066
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.499086   0.000000
    13  C    2.870943   1.536929   0.000000
    14  C    1.556730   3.833345   4.201281   0.000000
    15  C    2.392376   2.519681   1.514875   3.667848   0.000000
    16  C    2.469241   2.465394   3.708999   2.849741   4.199213
    17  C    2.872442   3.832830   4.926238   2.465636   5.081904
    18  C    3.286577   1.530720   2.511550   4.739375   3.206399
    19  C    3.715752   5.677827   6.422399   2.434991   6.039319
    20  C    4.235962   4.959924   6.177206   3.722056   6.436920
    21  C    4.881020   6.544790   7.471804   3.727236   7.249926
    22  C    5.179544   6.319679   7.450625   4.314844   7.512846
    23  C    6.114874   7.958358   8.814699   4.847907   8.454352
    24  C    8.565329  10.344969  11.250944   7.289832  10.905751
    25  C    9.178992  10.914575  11.904846   8.043903  11.536900
    26  C    9.998894  11.514004  12.622002   8.961976  12.382517
    27  C    9.226033  11.110656  12.033217   8.141663  11.516178
    28  C   10.805418  12.272497  13.424643   9.880659  13.163880
    29  C   10.077274  11.882074  12.857513   9.124401  12.334599
    30  C   10.834720  12.441457  13.530008   9.946694  13.134536
    31  H    1.133257   2.916553   3.382246   2.227005   2.726048
    32  H    3.392734   1.134800   2.172092   4.503887   3.460932
    33  H    3.327288   2.180336   1.121035   4.363908   2.163358
    34  H    3.864388   2.176377   1.119835   5.272028   2.166879
    35  H    2.179199   4.660883   4.863455   1.126126   4.008148
    36  H    2.194783   4.092829   4.225031   1.128716   3.791443
    37  H    2.699912   2.854375   2.185941   4.092287   1.122889
    38  H    3.302467   3.501205   2.191887   4.334128   1.123338
    39  H    3.701817   2.187952   3.490544   4.975989   4.181472
    40  H    4.260198   2.167524   2.732502   5.742817   3.650114
    41  H    3.109021   2.197519   2.785415   4.609906   2.931775
    42  H    4.009375   6.253104   6.794139   2.608780   6.177320
    43  H    4.938080   4.638247   6.030789   4.941214   6.714626
    44  H    7.485290   8.905779   9.958742   6.359677   9.857378
    45  H    9.359946  11.037403  11.957758   8.056771  11.694272
    46  H    8.544731  10.514048  11.291061   7.186272  10.813920
    47  H    8.755996  10.800770  11.608044   7.616143  10.979544
    48  H   11.547676  12.861952  14.080672  10.682698  13.906640
    49  H   10.321910  12.203028  13.116809   9.423160  12.492821
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493954   0.000000
    18  C    3.300576   4.565037   0.000000
    19  C    3.753394   2.400211   6.367289   0.000000
    20  C    2.512107   1.380425   5.547455   2.766683   0.000000
    21  C    4.325262   2.833504   7.152615   1.381651   2.472549
    22  C    3.906446   2.525299   6.874112   2.457662   1.500236
    23  C    5.798641   4.310735   8.528123   2.425337   3.885460
    24  C    8.092487   6.603330  10.861798   4.875759   5.892820
    25  C    8.713760   7.262802  11.237623   5.644051   6.502177
    26  C    9.244736   7.847108  11.761742   6.562318   6.897885
    27  C    9.083675   7.666978  11.331834   5.872714   7.092134
    28  C   10.089986   8.753208  12.364586   7.549699   7.815889
    29  C    9.931432   8.580103  11.944704   6.940606   7.979463
    30  C   10.405831   9.084543  12.447485   7.708346   8.309419
    31  H    3.034170   3.332339   3.157641   3.966917   4.578701
    32  H    2.553768   4.036958   2.161865   6.142303   4.977316
    33  H    3.909657   5.085783   3.449257   6.575821   6.304724
    34  H    4.591633   5.894798   2.590510   7.469792   7.093348
    35  H    3.885645   3.370986   5.395333   2.577016   4.507594
    36  H    3.216151   2.950143   5.261203   2.969515   4.144360
    37  H    4.586303   5.430881   2.977972   6.318146   6.748368
    38  H    5.169744   5.994192   4.230424   6.762364   7.363576
    39  H    3.094805   4.271549   1.117172   6.208534   5.029674
    40  H    4.225576   5.579352   1.116546   7.453601   6.520016
    41  H    3.805411   4.844302   1.116252   6.295053   5.904737
    42  H    4.611625   3.391536   6.944637   1.113658   3.879442
    43  H    2.547960   2.545983   5.100225   4.629180   1.939358
    44  H    6.519130   5.084559   9.433329   3.997838   4.119769
    45  H    8.709087   7.233963  11.622962   5.662384   6.414680
    46  H    8.376128   6.886374  11.082874   4.873362   6.376457
    47  H    8.882169   7.469588  11.075333   5.454735   7.078174
    48  H   10.656608   9.371211  12.908723   8.369784   8.338826
    49  H   10.399238   9.093374  12.194171   7.385448   8.620592
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.447933   0.000000
    23  C    1.484339   2.587494   0.000000
    24  C    3.807036   4.407754   2.452850   0.000000
    25  C    4.570521   5.048471   3.315441   1.503297   0.000000
    26  C    5.350777   5.476676   4.313461   2.530887   1.410048
    27  C    5.035894   5.732387   3.771362   2.515930   1.395569
    28  C    6.398364   6.482044   5.431679   3.824306   2.446945
    29  C    6.122805   6.690862   4.994536   3.801084   2.426552
    30  C    6.727351   7.022663   5.706045   4.307034   2.803918
    31  H    5.083460   5.426896   6.230485   8.637820   9.079033
    32  H    6.858340   6.428938   8.320886  10.639982  11.257290
    33  H    7.607924   7.570804   8.950276  11.361133  12.137385
    34  H    8.494553   8.413579   9.848383  12.280643  12.880384
    35  H    3.953047   4.832529   4.802281   7.183620   7.879600
    36  H    4.187830   4.742639   5.264487   7.638913   8.558240
    37  H    7.509059   7.789646   8.673062  11.104735  11.601593
    38  H    8.031115   8.387285   9.170235  11.608086  12.305212
    39  H    6.803140   6.357193   8.183227  10.419262  10.709193
    40  H    8.231533   7.894453   9.623303  11.951110  12.327576
    41  H    7.181318   7.093830   8.464221  10.810345  11.121175
    42  H    2.160188   3.467253   2.597893   4.919200   5.705106
    43  H    4.398975   3.223532   5.766351   7.576561   8.093202
    44  H    2.647750   2.632721   2.059295   2.084392   2.838878
    45  H    4.528075   4.928221   3.304748   1.129675   2.146750
    46  H    4.059384   4.956427   2.588843   1.128943   2.154983
    47  H    4.834531   5.776128   3.523182   2.710938   2.157900
    48  H    7.161526   7.059874   6.304830   4.707663   3.443749
    49  H    6.731684   7.409100   5.638103   4.685013   3.425306
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.417723   0.000000
    28  C    1.404150   2.806295   0.000000
    29  C    2.799704   1.390009   2.442396   0.000000
    30  C    2.417559   2.415259   1.403516   1.406981   0.000000
    31  H    9.887577   8.988170  10.568464   9.714678  10.481076
    32  H   11.765817  11.580174  12.561781  12.377171  12.847530
    33  H   12.866836  12.355632  13.759885  13.267996  13.942969
    34  H   13.562132  12.981362  14.312955  13.749378  14.396505
    35  H    8.914341   7.803404   9.785023   8.763385   9.707757
    36  H    9.495901   8.755272  10.515552   9.833179  10.661272
    37  H   12.431521  11.475479  13.108774  12.187998  12.987312
    38  H   13.215826  12.260372  14.034689  13.119812  13.982332
    39  H   11.122032  10.852207  11.669902  11.403509  11.801157
    40  H   12.819284  12.433625  13.406162  13.026866  13.501756
    41  H   11.721718  11.079224  12.269902  11.644250  12.227995
    42  H    6.798542   5.742854   7.770429   6.843994   7.780566
    43  H    8.255182   8.757452   9.068841   9.523976   9.667421
    44  H    3.204126   3.931382   4.465457   5.006450   5.221236
    45  H    2.685279   3.347812   4.047431   4.506641   4.779212
    46  H    3.418324   2.623030   4.574313   3.995054   4.789919
    47  H    3.415418   1.103421   3.909584   2.162597   3.417998
    48  H    2.178185   3.905210   1.098926   3.440622   2.179492
    49  H    3.898876   2.169949   3.433793   1.099221   2.172603
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.935540   0.000000
    33  H    4.097998   2.372387   0.000000
    34  H    4.179517   2.616342   1.813946   0.000000
    35  H    2.434902   5.459703   5.113233   5.877652   0.000000
    36  H    3.129522   4.603637   4.096247   5.338158   1.831300
    37  H    2.546196   3.918387   3.107310   2.480785   4.266228
    38  H    3.690296   4.306251   2.455453   2.600840   4.546865
    39  H    3.494125   2.506262   4.311542   3.651427   5.676796
    40  H    4.179566   2.463555   3.613971   2.346787   6.402510
    41  H    2.653813   3.112265   3.862580   2.870113   5.049060
    42  H    4.190753   6.836575   6.951276   7.846648   2.283067
    43  H    5.311461   4.272861   6.132871   6.756692   5.899074
    44  H    7.649604   9.050083  10.044074  10.957005   6.559789
    45  H    9.518893  11.242034  11.991653  13.000149   8.034485
    46  H    8.621417  10.889276  11.386090  12.341734   6.935349
    47  H    8.522281  11.342459  11.921216  12.572232   7.159665
    48  H   11.313552  13.086287  14.417702  14.941677  10.659345
    49  H    9.869133  12.780231  13.585068  13.979444   8.952359
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.475954   0.000000
    38  H    4.249858   1.839528   0.000000
    39  H    5.596425   3.947072   5.251412   0.000000
    40  H    6.163459   3.416487   4.511088   1.812572   0.000000
    41  H    5.263523   2.346848   3.950606   1.816925   1.815017
    42  H    3.082566   6.427994   6.776387   6.907762   8.028656
    43  H    5.257938   7.035433   7.688804   4.409713   5.855887
    44  H    6.707909  10.108443  10.654160   8.899074  10.477962
    45  H    8.300157  11.961273  12.383482  11.159064  12.692740
    46  H    7.489318  11.021423  11.434662  10.741248  12.185435
    47  H    8.206898  10.946027  11.656862  10.696455  12.187886
    48  H   11.317300  13.847143  14.812964  12.147825  13.918414
    49  H   10.181417  12.270676  13.249690  11.697277  13.271046
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.729487   0.000000
    43  H    5.767847   5.725162   0.000000
    44  H    9.549624   4.506246   5.629491   0.000000
    45  H   11.649455   5.772803   7.978447   2.385860   0.000000
    46  H   10.954043   4.664046   8.176660   2.977162   1.834790
    47  H   10.757013   5.133226   8.859282   4.230272   3.670097
    48  H   12.868943   8.680820   9.413933   5.095500   4.764728
    49  H   11.798293   7.174140  10.191436   5.933039   5.458861
                   46         47         48         49
    46  H    0.000000
    47  H    2.378801   0.000000
    48  H    5.542332   5.008465   0.000000
    49  H    4.690886   2.503545   4.342676   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.539975    1.856012   -0.715925
      2          9           0        7.291004   -0.707152    2.891727
      3          8           0       -5.231356   -2.060718   -0.367856
      4          8           0       -3.918842    2.336517    0.288285
      5          8           0       -1.279140    3.012090    0.055837
      6          8           0        1.120927    2.207323   -0.585713
      7          8           0        1.840902   -1.902088   -1.378462
      8          7           0       -4.524751    0.135781    0.332318
      9          7           0       -1.932660   -0.545491   -0.687751
     10          7           0        2.802740    0.165710   -1.605897
     11          6           0       -4.169946   -1.261112    0.169633
     12          6           0       -5.836765    0.458477    0.883888
     13          6           0       -6.926474   -0.475830    0.334565
     14          6           0       -3.025628   -1.474662   -0.863973
     15          6           0       -6.464481   -1.918537    0.332008
     16          6           0       -3.594874    1.139653    0.117016
     17          6           0       -2.205973    0.781531   -0.300839
     18          6           0       -5.860158    0.443583    2.414357
     19          6           0       -0.659298   -0.916353   -0.997973
     20          6           0       -1.180396    1.705374   -0.284155
     21          6           0        0.416424   -0.049487   -0.979949
     22          6           0        0.232170    1.345628   -0.639046
     23          6           0        1.730779   -0.652612   -1.314573
     24          6           0        4.122166   -0.380016   -1.787253
     25          6           0        4.946730   -0.456776   -0.532621
     26          6           0        5.636651    0.677237   -0.056953
     27          6           0        5.047620   -1.656283    0.173508
     28          6           0        6.433032    0.602675    1.097107
     29          6           0        5.829488   -1.753583    1.318645
     30          6           0        6.525452   -0.620677    1.778815
     31          1           0       -3.883974   -1.687509    1.179918
     32          1           0       -6.083649    1.514482    0.549715
     33          1           0       -7.185856   -0.165914   -0.711089
     34          1           0       -7.845952   -0.374051    0.965620
     35          1           0       -2.652219   -2.530276   -0.743951
     36          1           0       -3.452820   -1.359464   -1.902355
     37          1           0       -6.345829   -2.306119    1.379186
     38          1           0       -7.171113   -2.576194   -0.242489
     39          1           0       -5.095566    1.147842    2.823613
     40          1           0       -6.867973    0.773054    2.764264
     41          1           0       -5.658699   -0.579577    2.812573
     42          1           0       -0.500061   -1.983323   -1.274475
     43          1           0       -2.196142    3.264383    0.262526
     44          1           0        2.751573    1.134901   -1.373500
     45          1           0        4.658988    0.284068   -2.526835
     46          1           0        4.029066   -1.413701   -2.231484
     47          1           0        4.485534   -2.535830   -0.184252
     48          1           0        6.970817    1.489081    1.461400
     49          1           0        5.908687   -2.701955    1.868740
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3555654      0.0560648      0.0542869
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1598.2792363990 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.329953214680     A.U. after   13 cycles
             Convg  =    0.8436D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000046702    0.000497994    0.000418932
      2        9          -0.000417536    0.000110683   -0.000607450
      3        8           0.000193533    0.000160796    0.000365354
      4        8          -0.000337286    0.000129415   -0.000080960
      5        8          -0.000563617   -0.000496766    0.000024527
      6        8          -0.000004089   -0.000366641    0.001366432
      7        8          -0.000072010   -0.000947924    0.000559649
      8        7           0.000028983    0.001373752   -0.000486914
      9        7           0.000454638   -0.000485487   -0.000738947
     10        7          -0.001581432   -0.000547429    0.000202628
     11        6          -0.000470742   -0.000408774    0.000475837
     12        6          -0.000259913   -0.000541778   -0.000235721
     13        6          -0.000097377    0.000232166   -0.000290295
     14        6          -0.000364739    0.000611612   -0.000341737
     15        6           0.000175907   -0.000035278   -0.000084591
     16        6           0.000969856   -0.000664822    0.000622386
     17        6          -0.000028717    0.000162617    0.000034561
     18        6          -0.000229633   -0.000074484    0.000157932
     19        6           0.000384344   -0.000735016    0.000370783
     20        6           0.000360353    0.000741005    0.001023679
     21        6           0.001241889   -0.000151392    0.001591991
     22        6          -0.000262475    0.001401193   -0.003544471
     23        6          -0.001681769    0.000623339   -0.001405651
     24        6           0.001180510    0.000254629    0.000127362
     25        6           0.000595472   -0.000324705    0.000708462
     26        6           0.000056088    0.000363564    0.000462015
     27        6           0.000409057   -0.000513134   -0.000009442
     28        6          -0.000427503    0.000664598   -0.000238705
     29        6           0.000030335   -0.000718987   -0.000371557
     30        6          -0.000222679    0.000085243   -0.000292351
     31        1           0.000117753   -0.000027711   -0.000085143
     32        1          -0.000232074   -0.000040392   -0.000033706
     33        1          -0.000102169   -0.000003348    0.000025343
     34        1          -0.000237275    0.000045184    0.000257227
     35        1          -0.000010668    0.000215108    0.000018159
     36        1           0.000089002   -0.000081901    0.000001713
     37        1          -0.000064260   -0.000018591    0.000112148
     38        1          -0.000193543    0.000002893   -0.000169049
     39        1           0.000226891   -0.000271844    0.000000447
     40        1          -0.000135282   -0.000061484    0.000119435
     41        1           0.000014458    0.000228489    0.000160057
     42        1           0.000241612   -0.000011365   -0.000093804
     43        1           0.000809649   -0.000427895   -0.000105412
     44        1           0.000469916    0.000187122   -0.000015954
     45        1           0.000018684   -0.000029942    0.000096762
     46        1           0.000008301   -0.000010548   -0.000073023
     47        1          -0.000046234   -0.000124654    0.000033614
     48        1          -0.000027537    0.000035265    0.000011860
     49        1           0.000040031   -0.000004379   -0.000044415
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003544471 RMS     0.000569797

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001746928 RMS     0.000300646
 Search for a local minimum.
 Step number   7 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    5    6    7
 DE= -1.39D-04 DEPred=-2.01D-04 R= 6.94D-01
 SS=  1.41D+00  RLast= 1.30D-01 DXNew= 1.8175D+00 3.9000D-01
 Trust test= 6.94D-01 RLast= 1.30D-01 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00230   0.00350   0.00660   0.00754   0.00966
     Eigenvalues ---    0.01016   0.01029   0.01080   0.01180   0.01264
     Eigenvalues ---    0.01369   0.01475   0.01557   0.01584   0.01622
     Eigenvalues ---    0.01629   0.01720   0.01907   0.01975   0.02021
     Eigenvalues ---    0.02140   0.02155   0.02155   0.02155   0.02155
     Eigenvalues ---    0.02156   0.02156   0.02158   0.02250   0.02375
     Eigenvalues ---    0.02545   0.03216   0.03768   0.04030   0.04227
     Eigenvalues ---    0.04601   0.04783   0.04960   0.04980   0.05147
     Eigenvalues ---    0.05287   0.05509   0.05545   0.05758   0.05777
     Eigenvalues ---    0.06053   0.06126   0.06606   0.06677   0.07820
     Eigenvalues ---    0.08134   0.08636   0.09414   0.10250   0.10326
     Eigenvalues ---    0.11676   0.12137   0.13455   0.15070   0.15413
     Eigenvalues ---    0.15621   0.15792   0.15969   0.15995   0.16000
     Eigenvalues ---    0.16000   0.16008   0.16023   0.17081   0.17263
     Eigenvalues ---    0.19655   0.20409   0.21621   0.22248   0.22350
     Eigenvalues ---    0.22433   0.23493   0.23511   0.24100   0.24622
     Eigenvalues ---    0.24800   0.24921   0.24953   0.24988   0.24991
     Eigenvalues ---    0.25000   0.25002   0.25234   0.25265   0.28121
     Eigenvalues ---    0.28641   0.29188   0.29665   0.30726   0.31632
     Eigenvalues ---    0.32242   0.33265   0.33536   0.33847   0.33894
     Eigenvalues ---    0.33916   0.33968   0.33991   0.34080   0.34126
     Eigenvalues ---    0.34199   0.34216   0.34238   0.34258   0.34277
     Eigenvalues ---    0.34501   0.35161   0.35188   0.35280   0.35319
     Eigenvalues ---    0.36133   0.37190   0.38627   0.39120   0.40307
     Eigenvalues ---    0.41457   0.42413   0.42519   0.42640   0.44518
     Eigenvalues ---    0.45119   0.46352   0.46453   0.46467   0.47194
     Eigenvalues ---    0.48450   0.50421   0.51731   0.53282   0.56933
     Eigenvalues ---    0.57192   0.58124   0.77330   0.90176   0.91649
     Eigenvalues ---    0.972971000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-5.64120895D-05.
 DIIS coeffs:      0.79169      0.24944     -0.06449      0.02336
 Iteration  1 RMS(Cart)=  0.03124000 RMS(Int)=  0.00021150
 Iteration  2 RMS(Cart)=  0.00048952 RMS(Int)=  0.00004107
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00004107
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55854   0.00064  -0.00006  -0.00019  -0.00025   2.55829
    R2        2.55786   0.00075  -0.00008   0.00007  -0.00001   2.55784
    R3        2.70888  -0.00001  -0.00078   0.00291   0.00212   2.71100
    R4        2.69286  -0.00014  -0.00033  -0.00007  -0.00040   2.69246
    R5        2.36538  -0.00009  -0.00031   0.00100   0.00068   2.36607
    R6        3.69793  -0.00051   0.00127  -0.01239  -0.01111   3.68682
    R7        2.55836  -0.00071  -0.00033   0.00078   0.00044   2.55881
    R8        1.83923   0.00029  -0.00043   0.00209   0.00167   1.84089
    R9        2.34147  -0.00008  -0.00069   0.00289   0.00220   2.34367
   R10        3.97728  -0.00011   0.00202  -0.02761  -0.02557   3.95171
   R11        2.37339   0.00082  -0.00006  -0.00036  -0.00042   2.37298
   R12        2.74086   0.00012  -0.00050   0.00032  -0.00021   2.74065
   R13        2.75780  -0.00102  -0.00080   0.00188   0.00108   2.75888
   R14        2.61765  -0.00102  -0.00028  -0.00114  -0.00143   2.61622
   R15        2.73129  -0.00086  -0.00095   0.00190   0.00098   2.73227
   R16        2.66270   0.00025  -0.00056   0.00075   0.00019   2.66289
   R17        2.57393   0.00003  -0.00102   0.00364   0.00259   2.57653
   R18        2.60729   0.00012  -0.00078   0.00304   0.00225   2.60954
   R19        2.71989  -0.00116  -0.00082   0.00174   0.00092   2.72081
   R20        1.88590   0.00014  -0.00029   0.00223   0.00195   1.88786
   R21        2.94179  -0.00067  -0.00050  -0.00078  -0.00129   2.94050
   R22        2.14154   0.00005  -0.00048   0.00178   0.00130   2.14285
   R23        2.90437  -0.00044  -0.00069   0.00130   0.00061   2.90499
   R24        2.89264  -0.00047  -0.00016   0.00004  -0.00012   2.89252
   R25        2.14446  -0.00010  -0.00019   0.00019   0.00000   2.14446
   R26        2.86270  -0.00006   0.00006  -0.00052  -0.00045   2.86224
   R27        2.11845   0.00000  -0.00043   0.00178   0.00135   2.11980
   R28        2.11618  -0.00032  -0.00021   0.00073   0.00052   2.11670
   R29        2.12807  -0.00019  -0.00039   0.00145   0.00106   2.12913
   R30        2.13296   0.00005  -0.00044   0.00182   0.00138   2.13434
   R31        2.12195  -0.00010  -0.00029   0.00106   0.00076   2.12272
   R32        2.12280  -0.00018  -0.00055   0.00233   0.00178   2.12458
   R33        2.82316   0.00013  -0.00069   0.00208   0.00139   2.82455
   R34        2.60863   0.00010  -0.00060   0.00177   0.00115   2.60978
   R35        2.11115  -0.00035  -0.00023   0.00060   0.00037   2.11152
   R36        2.10997  -0.00017  -0.00014   0.00030   0.00017   2.11014
   R37        2.10941  -0.00028  -0.00027   0.00099   0.00072   2.11013
   R38        2.61094   0.00067   0.00029  -0.00277  -0.00248   2.60846
   R39        2.10451  -0.00002  -0.00035   0.00139   0.00104   2.10555
   R40        2.83504   0.00002  -0.00050  -0.00009  -0.00056   2.83447
   R41        2.73620   0.00105  -0.00075   0.00303   0.00229   2.73849
   R42        2.80499   0.00175  -0.00023   0.00040   0.00015   2.80514
   R43        2.84082  -0.00001  -0.00052   0.00084   0.00032   2.84114
   R44        2.13478   0.00006  -0.00039   0.00133   0.00094   2.13572
   R45        2.13339   0.00000  -0.00041   0.00133   0.00092   2.13431
   R46        2.66460   0.00112  -0.00012  -0.00042  -0.00054   2.66407
   R47        2.63724   0.00082  -0.00054   0.00199   0.00145   2.63869
   R48        2.65346   0.00111  -0.00029   0.00087   0.00058   2.65404
   R49        2.62674   0.00075  -0.00039   0.00123   0.00084   2.62758
   R50        2.08516   0.00009  -0.00027   0.00099   0.00072   2.08588
   R51        2.65226   0.00093  -0.00016  -0.00001  -0.00017   2.65209
   R52        2.07667   0.00004  -0.00021   0.00088   0.00066   2.07733
   R53        2.65881   0.00096   0.00001  -0.00043  -0.00042   2.65839
   R54        2.07723   0.00003  -0.00027   0.00112   0.00085   2.07808
    A1        1.98333  -0.00016  -0.00049   0.00059   0.00008   1.98341
    A2        1.95223  -0.00054  -0.00119   0.00449   0.00329   1.95552
    A3        2.06608   0.00003   0.00069  -0.00453  -0.00387   2.06221
    A4        2.11335   0.00008  -0.00026   0.00419   0.00371   2.11706
    A5        2.09672  -0.00010  -0.00074   0.00355   0.00279   2.09951
    A6        2.08547   0.00000   0.00045  -0.00187  -0.00146   2.08401
    A7        2.09919  -0.00033  -0.00034  -0.00027  -0.00064   2.09855
    A8        2.09475   0.00032  -0.00006   0.00042   0.00024   2.09500
    A9        2.11059  -0.00008  -0.00091   0.00240   0.00153   2.11211
   A10        2.07944  -0.00026   0.00102  -0.00643  -0.00541   2.07404
   A11        2.03149   0.00040  -0.00073   0.00246   0.00176   2.03324
   A12        1.98030  -0.00005   0.00010  -0.00168  -0.00156   1.97874
   A13        1.79139   0.00001  -0.00011  -0.00118  -0.00122   1.79017
   A14        1.88729   0.00002  -0.00016   0.00116   0.00098   1.88827
   A15        1.96753   0.00005  -0.00079   0.00603   0.00515   1.97268
   A16        1.90087   0.00000   0.00068  -0.00323  -0.00252   1.89835
   A17        1.93350  -0.00004   0.00025  -0.00109  -0.00084   1.93267
   A18        1.94757   0.00013  -0.00031   0.00099   0.00069   1.94826
   A19        1.97086  -0.00003  -0.00027   0.00012  -0.00015   1.97071
   A20        1.86509  -0.00015   0.00012   0.00016   0.00028   1.86536
   A21        1.91836  -0.00006   0.00017  -0.00118  -0.00101   1.91735
   A22        1.88199   0.00003  -0.00004   0.00049   0.00045   1.88244
   A23        1.87566   0.00007   0.00036  -0.00058  -0.00022   1.87544
   A24        1.94262   0.00007  -0.00012   0.00099   0.00086   1.94349
   A25        1.90644  -0.00003  -0.00026   0.00094   0.00068   1.90712
   A26        1.90234  -0.00009  -0.00039   0.00152   0.00113   1.90347
   A27        1.90951  -0.00002   0.00064  -0.00285  -0.00221   1.90729
   A28        1.91550   0.00006   0.00008  -0.00041  -0.00034   1.91516
   A29        1.88654   0.00001   0.00005  -0.00020  -0.00014   1.88640
   A30        1.96788   0.00006  -0.00077   0.00389   0.00305   1.97092
   A31        1.91652  -0.00008  -0.00036   0.00052   0.00018   1.91670
   A32        1.91002   0.00007  -0.00006   0.00113   0.00110   1.91112
   A33        1.87713   0.00001   0.00029  -0.00167  -0.00134   1.87579
   A34        1.89506  -0.00007   0.00054  -0.00231  -0.00176   1.89330
   A35        1.89570   0.00002   0.00040  -0.00184  -0.00145   1.89425
   A36        1.93881  -0.00012   0.00041  -0.00105  -0.00065   1.93816
   A37        1.90937   0.00000  -0.00015   0.00064   0.00048   1.90985
   A38        1.80777  -0.00004  -0.00057   0.00224   0.00167   1.80944
   A39        1.93839   0.00007   0.00025  -0.00061  -0.00035   1.93804
   A40        1.94613   0.00017  -0.00012   0.00005  -0.00006   1.94606
   A41        1.91913  -0.00009   0.00013  -0.00110  -0.00097   1.91816
   A42        2.09203  -0.00017  -0.00063   0.00382   0.00323   2.09525
   A43        2.10378   0.00023   0.00074  -0.00320  -0.00245   2.10133
   A44        2.08729  -0.00006  -0.00017  -0.00072  -0.00099   2.08631
   A45        2.07475  -0.00016  -0.00042   0.00103   0.00061   2.07536
   A46        2.08231   0.00010  -0.00007   0.00095   0.00088   2.08320
   A47        2.12574   0.00005   0.00052  -0.00205  -0.00153   2.12421
   A48        1.92803   0.00011  -0.00012   0.00152   0.00140   1.92943
   A49        1.90102  -0.00013   0.00039  -0.00238  -0.00199   1.89903
   A50        1.94212   0.00000   0.00019  -0.00151  -0.00132   1.94079
   A51        1.89329   0.00002  -0.00010   0.00048   0.00038   1.89367
   A52        1.90034  -0.00006  -0.00020   0.00086   0.00066   1.90100
   A53        1.89819   0.00006  -0.00016   0.00108   0.00091   1.89910
   A54        2.15804  -0.00028   0.00037  -0.00140  -0.00106   2.15698
   A55        2.03878  -0.00012  -0.00031   0.00024  -0.00005   2.03873
   A56        2.08636   0.00041  -0.00006   0.00115   0.00110   2.08746
   A57        2.20782  -0.00006   0.00034  -0.00114  -0.00084   2.20698
   A58        1.93856   0.00013  -0.00046   0.00239   0.00194   1.94050
   A59        2.13671  -0.00007   0.00011  -0.00132  -0.00119   2.13552
   A60        2.10426  -0.00014  -0.00048   0.00157   0.00114   2.10540
   A61        2.01700   0.00043   0.00020  -0.00095  -0.00072   2.01627
   A62        2.16188  -0.00029   0.00028  -0.00063  -0.00042   2.16145
   A63        2.09258   0.00033  -0.00074   0.00419   0.00316   2.09574
   A64        2.20054  -0.00039   0.00068  -0.00345  -0.00311   2.19743
   A65        1.98948   0.00010   0.00017   0.00050   0.00045   1.98993
   A66        2.10736  -0.00023  -0.00015   0.00067   0.00048   2.10784
   A67        2.08672   0.00023   0.00019  -0.00067  -0.00053   2.08620
   A68        2.08814  -0.00003   0.00014  -0.00084  -0.00083   2.08731
   A69        2.00096  -0.00006  -0.00032   0.00012  -0.00020   2.00076
   A70        1.87049   0.00004   0.00011  -0.00103  -0.00093   1.86956
   A71        1.89774  -0.00003  -0.00034   0.00155   0.00122   1.89896
   A72        1.89205   0.00004  -0.00002   0.00197   0.00195   1.89400
   A73        1.90380   0.00001   0.00021  -0.00079  -0.00058   1.90322
   A74        1.89634  -0.00001   0.00040  -0.00197  -0.00157   1.89477
   A75        2.10465   0.00015  -0.00014   0.00140   0.00126   2.10591
   A76        2.10113  -0.00012   0.00000  -0.00100  -0.00100   2.10013
   A77        2.07738  -0.00003   0.00014  -0.00039  -0.00026   2.07712
   A78        2.09564   0.00019  -0.00003   0.00057   0.00053   2.09617
   A79        2.07917  -0.00005   0.00001  -0.00034  -0.00033   2.07884
   A80        2.10838  -0.00014   0.00002  -0.00022  -0.00020   2.10817
   A81        2.11492   0.00011  -0.00010   0.00032   0.00022   2.11514
   A82        2.07630  -0.00002  -0.00004   0.00047   0.00043   2.07672
   A83        2.09191  -0.00008   0.00015  -0.00078  -0.00063   2.09128
   A84        2.07469   0.00010  -0.00011   0.00061   0.00050   2.07519
   A85        2.10270  -0.00006   0.00006  -0.00039  -0.00033   2.10237
   A86        2.10578  -0.00004   0.00005  -0.00022  -0.00017   2.10561
   A87        2.08440   0.00007   0.00011  -0.00052  -0.00041   2.08399
   A88        2.10971  -0.00004  -0.00013   0.00050   0.00038   2.11008
   A89        2.08908  -0.00003   0.00002   0.00001   0.00003   2.08911
   A90        2.08551   0.00006  -0.00005   0.00024   0.00019   2.08571
   A91        2.09121   0.00005   0.00011  -0.00048  -0.00037   2.09084
   A92        2.10646  -0.00011  -0.00006   0.00024   0.00018   2.10664
    D1       -0.89980  -0.00007   0.00043  -0.00754  -0.00714  -0.90695
    D2       -3.02806  -0.00012   0.00140  -0.01320  -0.01177  -3.03983
    D3        1.21077  -0.00009   0.00124  -0.01188  -0.01064   1.20013
    D4        1.01596   0.00002  -0.00004  -0.00013  -0.00017   1.01579
    D5       -1.13017   0.00002  -0.00053   0.00090   0.00038  -1.12979
    D6        3.10724   0.00014  -0.00031   0.00071   0.00040   3.10765
    D7       -0.04465  -0.00008   0.00063  -0.01214  -0.01151  -0.05616
    D8        3.11165   0.00003   0.00152  -0.00718  -0.00566   3.10599
    D9        0.75123   0.00008  -0.00014   0.00922   0.00911   0.76034
   D10        2.77814   0.00010  -0.00075   0.01073   0.01003   2.78817
   D11       -1.35168   0.00009  -0.00047   0.01112   0.01066  -1.34103
   D12       -2.51740   0.00015  -0.00276   0.03834   0.03559  -2.48180
   D13       -0.49048   0.00017  -0.00337   0.03984   0.03651  -0.45397
   D14        1.66288   0.00016  -0.00310   0.04023   0.03714   1.70002
   D15       -0.69761  -0.00002   0.00032  -0.00651  -0.00620  -0.70380
   D16        1.47365  -0.00002   0.00009  -0.00720  -0.00712   1.46653
   D17       -2.75092  -0.00004   0.00046  -0.00774  -0.00729  -2.75821
   D18        2.56976  -0.00011   0.00289  -0.03539  -0.03248   2.53729
   D19       -1.54216  -0.00010   0.00267  -0.03608  -0.03340  -1.57556
   D20        0.51645  -0.00013   0.00303  -0.03662  -0.03357   0.48288
   D21       -3.11830  -0.00003   0.00512  -0.02476  -0.01966  -3.13796
   D22        0.00905  -0.00027   0.00136  -0.03276  -0.03143  -0.02238
   D23       -0.10595   0.00005   0.00256   0.00428   0.00690  -0.09904
   D24        3.02140  -0.00018  -0.00120  -0.00372  -0.00487   3.01654
   D25       -0.63874  -0.00009  -0.00058  -0.00130  -0.00185  -0.64060
   D26       -2.73155  -0.00008  -0.00020  -0.00210  -0.00228  -2.73383
   D27        1.47230  -0.00010  -0.00044  -0.00086  -0.00129   1.47101
   D28        2.59603   0.00009  -0.00111   0.01984   0.01874   2.61477
   D29        0.50322   0.00010  -0.00073   0.01904   0.01832   0.52154
   D30       -1.57611   0.00009  -0.00097   0.02028   0.01931  -1.55680
   D31        0.15977   0.00000  -0.00149   0.00964   0.00814   0.16791
   D32       -3.01100   0.00001  -0.00018   0.00682   0.00664  -3.00436
   D33       -3.07476  -0.00022  -0.00098  -0.01148  -0.01246  -3.08722
   D34        0.03765  -0.00021   0.00033  -0.01430  -0.01396   0.02369
   D35        3.02883   0.00003   0.00023  -0.00546  -0.00522   3.02362
   D36       -0.11712   0.00003   0.00227  -0.00979  -0.00754  -0.12466
   D37       -0.01908   0.00024  -0.00032   0.01591   0.01560  -0.00348
   D38        3.11815   0.00023   0.00171   0.01158   0.01328   3.13143
   D39       -0.16933  -0.00020   0.00022  -0.00965  -0.00942  -0.17874
   D40        3.01952   0.00058  -0.00232   0.01108   0.00877   3.02829
   D41       -2.92764  -0.00047   0.00196  -0.00545  -0.00351  -2.93115
   D42        0.26120   0.00031  -0.00059   0.01528   0.01468   0.27588
   D43       -1.57762  -0.00010   0.00341  -0.02948  -0.02606  -1.60368
   D44        2.60493  -0.00015   0.00356  -0.03132  -0.02775   2.57719
   D45        0.55811  -0.00015   0.00320  -0.02925  -0.02603   0.53208
   D46        1.19073   0.00002   0.00212  -0.03544  -0.03334   1.15739
   D47       -0.90990  -0.00002   0.00227  -0.03728  -0.03502  -0.94492
   D48       -2.95673  -0.00003   0.00192  -0.03521  -0.03331  -2.99003
   D49        2.92919   0.00001   0.00244  -0.02170  -0.01926   2.90993
   D50       -1.23862  -0.00005   0.00172  -0.01976  -0.01805  -1.25667
   D51        0.80964  -0.00006   0.00264  -0.02405  -0.02141   0.78823
   D52        0.79229   0.00004   0.00281  -0.02213  -0.01933   0.77295
   D53        2.90766  -0.00003   0.00208  -0.02019  -0.01812   2.88953
   D54       -1.32727  -0.00004   0.00300  -0.02449  -0.02148  -1.34875
   D55       -1.34284   0.00003   0.00231  -0.02145  -0.01913  -1.36197
   D56        0.77253  -0.00003   0.00158  -0.01951  -0.01792   0.75461
   D57        2.82079  -0.00005   0.00251  -0.02380  -0.02127   2.79951
   D58        0.77473   0.00005  -0.00045   0.00114   0.00069   0.77542
   D59       -1.33562   0.00006  -0.00100   0.00345   0.00245  -1.33317
   D60        2.88985   0.00011  -0.00070   0.00227   0.00158   2.89142
   D61       -1.42568   0.00004   0.00000   0.00114   0.00114  -1.42455
   D62        2.74715   0.00004  -0.00055   0.00345   0.00290   2.75005
   D63        0.68943   0.00009  -0.00024   0.00227   0.00203   0.69146
   D64        2.81784  -0.00003  -0.00050   0.00219   0.00169   2.81953
   D65        0.70748  -0.00003  -0.00105   0.00450   0.00345   0.71094
   D66       -1.35023   0.00003  -0.00074   0.00332   0.00258  -1.34765
   D67        0.98975  -0.00009   0.00139  -0.01313  -0.01175   0.97800
   D68        3.06754  -0.00008   0.00143  -0.01310  -0.01167   3.05586
   D69       -1.12324  -0.00009   0.00160  -0.01424  -0.01265  -1.13589
   D70       -3.10629   0.00002   0.00091  -0.01265  -0.01173  -3.11802
   D71       -1.02850   0.00003   0.00096  -0.01261  -0.01166  -1.04016
   D72        1.06391   0.00002   0.00112  -0.01376  -0.01263   1.05127
   D73       -1.06267   0.00006   0.00116  -0.01302  -0.01186  -1.07453
   D74        1.01512   0.00007   0.00121  -0.01299  -0.01179   1.00333
   D75        3.10753   0.00006   0.00137  -0.01413  -0.01276   3.09477
   D76       -0.94658  -0.00003  -0.00016   0.00373   0.00358  -0.94301
   D77        1.18275  -0.00007   0.00011   0.00339   0.00350   1.18625
   D78       -2.95341   0.00000   0.00037   0.00157   0.00195  -2.95147
   D79        1.16197  -0.00004  -0.00013   0.00364   0.00351   1.16548
   D80       -2.99188  -0.00008   0.00014   0.00330   0.00343  -2.98845
   D81       -0.84486  -0.00001   0.00040   0.00148   0.00188  -0.84298
   D82       -3.05398   0.00000   0.00036   0.00145   0.00181  -3.05217
   D83       -0.92465  -0.00004   0.00063   0.00111   0.00174  -0.92292
   D84        1.22237   0.00002   0.00089  -0.00071   0.00018   1.22256
   D85       -2.96847  -0.00008  -0.00252  -0.00178  -0.00426  -2.97273
   D86        0.20307  -0.00009  -0.00384   0.00106  -0.00277   0.20029
   D87        0.18746   0.00015   0.00130   0.00621   0.00750   0.19496
   D88       -2.92419   0.00015  -0.00003   0.00905   0.00899  -2.91520
   D89        3.13671  -0.00008  -0.00147   0.00177   0.00025   3.13696
   D90       -0.02115  -0.00020  -0.00246  -0.00369  -0.00618  -0.02733
   D91       -0.03495  -0.00008  -0.00014  -0.00108  -0.00125  -0.03620
   D92        3.09037  -0.00020  -0.00113  -0.00654  -0.00768   3.08269
   D93       -0.01720   0.00019   0.00246   0.00143   0.00386  -0.01334
   D94        3.11446   0.00014   0.00260   0.00013   0.00268   3.11714
   D95        3.12886   0.00020   0.00038   0.00588   0.00625   3.13511
   D96       -0.02267   0.00014   0.00052   0.00458   0.00507  -0.01760
   D97        0.00803  -0.00066  -0.00864  -0.02164  -0.03040  -0.02237
   D98        3.11490   0.00048   0.00342   0.01452   0.01795   3.13286
   D99       -3.11955  -0.00056  -0.00780  -0.01691  -0.02484   3.13880
   D100      -0.01267   0.00058   0.00426   0.01925   0.02352   0.01084
   D101       3.13580   0.00067   0.00880   0.02105   0.02972  -3.11766
   D102       0.03145  -0.00057  -0.00416  -0.01793  -0.02209   0.00936
   D103       0.00500   0.00073   0.00865   0.02246   0.03101   0.03600
   D104      -3.09935  -0.00051  -0.00431  -0.01651  -0.02080  -3.12015
   D105      -0.19714   0.00042  -0.00232   0.02509   0.02279  -0.17435
   D106       2.89776  -0.00037   0.00019   0.00465   0.00485   2.90262
   D107       2.93415   0.00036  -0.00217   0.02376   0.02157   2.95573
   D108      -0.25413  -0.00042   0.00033   0.00331   0.00364  -0.25049
   D109      -1.42831  -0.00008   0.00137  -0.01851  -0.01714  -1.44545
   D110       1.72119  -0.00009   0.00167  -0.01976  -0.01809   1.70310
   D111       0.66034  -0.00003   0.00129  -0.01833  -0.01705   0.64329
   D112      -2.47335  -0.00004   0.00158  -0.01958  -0.01800  -2.49135
   D113       2.72243  -0.00001   0.00187  -0.02002  -0.01814   2.70429
   D114      -0.41125  -0.00002   0.00217  -0.02126  -0.01910  -0.43035
   D115       0.02245  -0.00005   0.00061  -0.00346  -0.00285   0.01961
   D116      -3.11560  -0.00004   0.00062  -0.00333  -0.00271  -3.11831
   D117      -3.12694  -0.00004   0.00032  -0.00223  -0.00191  -3.12885
   D118       0.01819  -0.00004   0.00033  -0.00210  -0.00177   0.01642
   D119       3.11610   0.00004  -0.00080   0.00452   0.00371   3.11981
   D120      -0.03640   0.00006  -0.00079   0.00592   0.00513  -0.03127
   D121      -0.01771   0.00003  -0.00051   0.00328   0.00277  -0.01494
   D122       3.11298   0.00005  -0.00049   0.00468   0.00419   3.11717
   D123       3.13751   0.00002   0.00007  -0.00026  -0.00020   3.13731
   D124       0.00030   0.00001   0.00003  -0.00033  -0.00030   0.00000
   D125      -0.00759   0.00001   0.00005  -0.00038  -0.00033  -0.00792
   D126       3.13839   0.00000   0.00002  -0.00045  -0.00043   3.13795
   D127       0.00663  -0.00001   0.00030  -0.00194  -0.00164   0.00499
   D128      -3.13721  -0.00003   0.00050  -0.00273  -0.00223  -3.13944
   D129      -3.12396  -0.00002   0.00028  -0.00336  -0.00308  -3.12704
   D130       0.01538  -0.00005   0.00049  -0.00415  -0.00366   0.01172
   D131       3.14010   0.00001  -0.00025   0.00145   0.00120   3.14129
   D132      -0.00375   0.00002  -0.00027   0.00175   0.00148  -0.00226
   D133      -0.00589   0.00002  -0.00022   0.00152   0.00130  -0.00459
   D134       3.13345   0.00002  -0.00023   0.00182   0.00159   3.13504
   D135      -3.13955  -0.00001   0.00008  -0.00032  -0.00024  -3.13978
   D136       0.00431  -0.00002   0.00010  -0.00062  -0.00053   0.00378
   D137       0.00427   0.00001  -0.00012   0.00046   0.00034   0.00461
   D138      -3.13506   0.00000  -0.00010   0.00015   0.00005  -3.13502
         Item               Value     Threshold  Converged?
 Maximum Force            0.001747     0.000450     NO 
 RMS     Force            0.000301     0.000300     NO 
 Maximum Displacement     0.132540     0.001800     NO 
 RMS     Displacement     0.031175     0.001200     NO 
 Predicted change in Energy=-1.319129D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.469358    1.651948    1.309673
      2          9           0       -7.302357    0.115620   -2.805025
      3          8           0        5.329468   -2.071892   -0.175278
      4          8           0        4.026277    2.343988    0.278661
      5          8           0        1.399784    2.950235    0.699152
      6          8           0       -1.004706    2.018018    1.148595
      7          8           0       -1.736498   -2.161287    0.924337
      8          7           0        4.616457    0.225212   -0.340075
      9          7           0        2.028954   -0.684054    0.499974
     10          7           0       -2.688017   -0.200205    1.636222
     11          6           0        4.265194   -1.171209   -0.513162
     12          6           0        5.926290    0.669163   -0.807678
     13          6           0        7.019996   -0.364715   -0.494547
     14          6           0        3.118512   -1.632097    0.432343
     15          6           0        6.561259   -1.769981   -0.824552
     16          6           0        3.699091    1.143166    0.142090
     17          6           0        2.309827    0.696373    0.465215
     18          6           0        5.942920    1.007695   -2.300335
     19          6           0        0.756253   -1.115945    0.729467
     20          6           0        1.291160    1.600549    0.693348
     21          6           0       -0.311611   -0.267283    0.941066
     22          6           0       -0.123204    1.169555    0.945602
     23          6           0       -1.624994   -0.929460    1.141169
     24          6           0       -4.007680   -0.770872    1.712564
     25          6           0       -4.868780   -0.522245    0.505460
     26          6           0       -5.577084    0.688513    0.364722
     27          6           0       -4.984449   -1.494154   -0.490416
     28          6           0       -6.404109    0.912424   -0.748108
     29          6           0       -5.795883   -1.293527   -1.601581
     30          6           0       -6.508498   -0.087187   -1.727641
     31          1           0        3.985255   -1.345205   -1.598147
     32          1           0        6.173758    1.620201   -0.240179
     33          1           0        7.283026   -0.307093    0.594408
     34          1           0        7.937611   -0.117457   -1.087415
     35          1           0        2.740581   -2.621649    0.048436
     36          1           0        3.547314   -1.787960    1.465532
     37          1           0        6.442196   -1.905447   -1.933273
     38          1           0        7.271551   -2.541268   -0.418835
     39          1           0        5.167867    1.777083   -2.536647
     40          1           0        6.945622    1.422165   -2.564298
     41          1           0        5.753429    0.099945   -2.922387
     42          1           0        0.593014   -2.218114    0.735682
     43          1           0        2.319433    3.243571    0.568066
     44          1           0       -2.633594    0.797284    1.627610
     45          1           0       -4.514721   -0.316914    2.614851
     46          1           0       -3.913823   -1.884570    1.875281
     47          1           0       -4.411495   -2.432387   -0.391333
     48          1           0       -6.956612    1.857220   -0.850641
     49          1           0       -5.885026   -2.063050   -2.382072
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.759299   0.000000
     3  O   11.518971  13.086779   0.000000
     4  O    9.576481  11.950427   4.626485   0.000000
     5  O    7.017363   9.800079   6.436521   2.728152   0.000000
     6  O    4.482529   7.675327   7.655179   5.116037   2.617747
     7  O    5.350092   7.076104   7.151575   7.343295   6.001219
     8  N   10.318958  12.171529   2.410856   2.284810   4.341973
     9  N    7.895391   9.931559   3.643550   3.634187   3.693722
    10  N    3.357523   6.412219   8.429995   7.307369   5.245330
    11  C   10.298274  11.862411   1.434599   3.611187   5.163969
    12  C   11.632276  13.390031   2.875675   2.755943   5.288014
    13  C   12.779128  14.515469   2.423690   4.110630   6.633294
    14  C    9.236133  11.051225   2.334727   4.081287   4.901324
    15  C   12.688588  14.130734   1.424786   4.956608   7.158418
    16  C    9.256487  11.435611   3.618763   1.252069   2.977017
    17  C    7.883016  10.169849   4.146294   2.386554   2.441884
    18  C   11.986963  13.284873   3.791575   3.480003   5.780179
    19  C    6.837843   8.885414   4.758854   4.781989   4.116900
    20  C    6.788748   9.396391   5.527139   2.864531   1.354062
    21  C    5.515584   7.940424   6.026991   5.106349   3.652371
    22  C    5.380205   8.168122   6.441660   4.363749   2.356067
    23  C    4.633702   6.992646   7.169570   6.587584   4.939301
    24  C    2.858125   5.661217   9.614517   8.735153   6.641860
    25  C    2.394695   4.157942  10.337750   9.348196   7.168718
    26  C    1.353789   3.654048  11.263405   9.745386   7.341928
    27  C    3.656967   3.649861  10.334891   9.824255   7.869313
    28  C    2.378049   2.381734  12.120689  10.578119   8.194387
    29  C    4.154255   2.388187  11.243382  10.641506   8.664901
    30  C    3.650983   1.353551  12.103153  10.996242   8.812274
    31  H   10.335765  11.445556   2.087951   4.139352   5.514802
    32  H   11.745858  13.800285   3.787953   2.324808   5.044022
    33  H   12.921793  14.982264   2.742867   4.211216   6.725600
    34  H   13.734032  15.338225   3.384408   4.819067   7.439472
    35  H    9.341169  10.793308   2.656053   5.134547   5.767760
    36  H    9.651820  11.814256   2.439047   4.325628   5.258299
    37  H   12.847446  13.919677   2.087203   5.365353   7.478852
    38  H   13.524110  15.005058   2.012789   5.906270   8.116905
    39  H   11.311958  12.583282   4.518493   3.090400   5.103443
    40  H   13.007389  14.309784   4.530761   4.177888   6.613730
    41  H   12.094213  13.056323   3.527496   4.273814   6.339868
    42  H    7.215206   8.962132   4.825477   5.727909   5.231065
    43  H    7.984266  10.664927   6.153618   1.950980   0.974159
    44  H    2.978773   6.473814   8.654071   6.968920   4.665337
    45  H    2.547791   6.110079  10.381370   9.245910   7.023214
    46  H    3.904684   6.114588   9.469863   9.136470   7.279631
    47  H    4.549097   4.547014   9.750025   9.718984   7.995795
    48  H    2.630783   2.640516  12.916726  11.051522   8.568891
    49  H    5.253853   2.633310  11.429562  11.168501   9.364583
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.248812   0.000000
     8  N    6.085044   6.903199   0.000000
     9  N    4.114000   4.067054   2.868383   0.000000
    10  N    2.826982   2.293036   7.579055   4.875960   0.000000
    11  C    6.380004   6.250357   1.450288   2.502905   7.342332
    12  C    7.327013   8.350428   1.459934   4.327861   8.996374
    13  C    8.530720   9.050806   2.479693   5.099172   9.940461
    14  C    5.553133   4.908485   2.508000   1.445855   6.100444
    15  C    8.688273   8.489082   2.828033   4.845142   9.698903
    16  C    4.889184   6.409130   1.384443   2.501234   6.695687
    17  C    3.633164   4.974912   2.488178   1.409140   5.210906
    18  C    7.822108   8.911476   2.492870   5.101262   9.562874
    19  C    3.619167   2.710078   4.224192   1.363439   3.677469
    20  C    2.377505   4.834406   3.743944   2.408556   4.468285
    21  C    2.397092   2.370197   5.115636   2.417955   2.476902
    22  C    1.240218   3.701037   5.000914   2.875106   2.988555
    23  C    3.012049   1.255725   6.517904   3.717888   1.380908
    24  C    4.136885   2.777197   8.920832   6.157829   1.439792
    25  C    4.668793   3.559931   9.552138   6.899634   2.477511
    26  C    4.825834   4.815042  10.228375   7.730074   3.279213
    27  C    5.555183   3.604966   9.754805   7.129162   3.386811
    28  C    5.828668   5.833641  11.049509   8.673120   4.553275
    29  C    6.440898   4.859206  10.597867   8.125027   4.619259
    30  C    6.557160   5.840108  11.215505   8.843449   5.091603
    31  H    6.614799   6.306137   2.108880   2.943866   7.503647
    32  H    7.322383   8.844653   2.093122   4.799668   9.239362
    33  H    8.625530   9.214049   2.875274   5.268424  10.025892
    34  H    9.461767  10.090232   3.421404   6.144353  10.969458
    35  H    6.063335   4.585125   3.431395   2.112954   6.152571
    36  H    5.941953   5.324559   2.907945   2.111002   6.436571
    37  H    8.963696   8.667320   3.226656   5.185480   9.950374
    38  H    9.578119   9.115560   3.835249   5.637223  10.435364
    39  H    7.193033   8.669454   2.745412   5.013087   9.112487
    40  H    8.794790  10.019527   3.435822   6.164377  10.634070
    41  H    8.119377   8.718341   2.824311   5.118489   9.598386
    42  H    4.546210   2.337829   4.828581   2.114432   3.955767
    43  H    3.590111   6.766831   3.900196   3.938941   6.170503
    44  H    2.091154   3.170571   7.534076   5.020486   0.999010
    45  H    4.463409   3.738727   9.612695   6.886740   2.075617
    46  H    4.921507   2.391989   9.062266   6.216857   2.096863
    47  H    5.812374   2.993342   9.411130   6.732791   3.473326
    48  H    6.280764   6.822649  11.698721   9.435181   5.351485
    49  H    7.275868   5.305872  10.940158   8.534571   5.462394
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.496587   0.000000
    13  C    2.870490   1.537253   0.000000
    14  C    1.556046   3.836283   4.205587   0.000000
    15  C    2.393201   2.520495   1.514635   3.667603   0.000000
    16  C    2.471064   2.467216   3.702354   2.850158   4.196765
    17  C    2.875508   3.834033   4.922677   2.465121   5.081445
    18  C    3.279691   1.530655   2.510871   4.734269   3.205583
    19  C    3.722882   5.681436   6.426277   2.436178   6.044902
    20  C    4.240659   4.960342   6.171947   3.722544   6.437270
    21  C    4.886615   6.545721   7.471476   3.726562   7.253404
    22  C    5.183166   6.318289   7.446699   4.315254   7.513746
    23  C    6.122873   7.960873   8.816483   4.847369   8.460809
    24  C    8.576396  10.349352  11.253708   7.291316  10.915020
    25  C    9.213481  10.939713  11.931799   8.064363  11.574610
    26  C   10.054833  11.562980  12.670204   9.000177  12.441782
    27  C    9.255307  11.127660  12.057460   8.156499  11.553835
    28  C   10.873397  12.332943  13.487105   9.927153  13.240164
    29  C   10.120518  11.911834  12.897092   9.149749  12.390712
    30  C   10.895985  12.491691  13.587409   9.986570  13.208555
    31  H    1.133945   2.906912   3.374752   2.226306   2.722992
    32  H    3.392507   1.134799   2.172721   4.512677   3.461934
    33  H    3.328772   2.181663   1.121752   4.373223   2.162045
    34  H    3.863523   2.177713   1.120110   5.275179   2.166628
    35  H    2.177984   4.659519   4.868468   1.126690   4.010614
    36  H    2.193391   4.106637   4.234036   1.129444   3.785324
    37  H    2.700955   2.856875   2.185781   4.088733   1.123294
    38  H    3.305169   3.502540   2.192349   4.335762   1.124279
    39  H    3.688053   2.189069   3.491110   4.963594   4.177855
    40  H    4.256459   2.166048   2.735386   5.740657   3.655714
    41  H    3.104036   2.196789   2.777501   4.604017   2.924060
    42  H    4.017528   6.257968   6.801078   2.610282   6.185071
    43  H    4.944221   4.640008   6.020313   4.942579   6.713284
    44  H    7.486732   8.900487   9.952166   6.357459   9.856434
    45  H    9.359551  11.031808  11.946563   8.047316  11.688381
    46  H    8.550431  10.514164  11.290458   7.183283  10.818021
    47  H    8.768714  10.801053  11.617440   7.617080  11.001263
    48  H   11.628165  12.937639  14.156602  10.739158  13.996076
    49  H   10.359304  12.225011  13.152441   9.443005  12.546784
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494687   0.000000
    18  C    3.319422   4.576522   0.000000
    19  C    3.756180   2.401649   6.371111   0.000000
    20  C    2.512213   1.381036   5.563496   2.768893   0.000000
    21  C    4.325906   2.833197   7.159009   1.380339   2.473669
    22  C    3.905927   2.524740   6.881872   2.458388   1.499938
    23  C    5.799985   4.310808   8.536384   2.423760   3.886572
    24  C    8.094705   6.604512  10.875711   4.876537   5.894077
    25  C    8.735791   7.281418  11.274132   5.660712   6.518160
    26  C    9.289978   7.887554  11.828562   6.595473   6.936323
    27  C    9.097218   7.675812  11.355282   5.881055   7.096601
    28  C   10.144967   8.800654  12.444582   7.587378   7.859292
    29  C    9.956525   8.598481  11.982628   6.956709   7.991780
    30  C   10.450097   9.120604  12.512575   7.737721   8.339322
    31  H    3.049968   3.351502   3.140328   3.987079   4.602886
    32  H    2.549052   4.034973   2.161641   6.146224   4.971078
    33  H    3.892613   5.075071   3.450230   6.578089   6.288986
    34  H    4.589761   5.894484   2.591513   7.474620   7.092107
    35  H    3.886045   3.371724   5.379947   2.582345   4.510398
    36  H    3.219632   2.950240   5.266533   2.963683   4.143488
    37  H    4.596281   5.440468   2.978322   6.327989   6.761976
    38  H    5.162573   5.990206   4.230891   6.767514   7.359122
    39  H    3.120062   4.283399   1.117366   6.204793   5.049049
    40  H    4.235840   5.585278   1.116635   7.456486   6.528172
    41  H    3.834010   4.867235   1.116631   6.307630   5.936093
    42  H    4.615005   3.393351   6.945843   1.114209   3.882188
    43  H    2.548846   2.549292   5.133860   4.634109   1.942309
    44  H    6.513778   5.079248   9.435551   3.994768   4.113609
    45  H    8.701327   7.226489  11.630817   5.654759   6.409141
    46  H    8.374222   6.883558  11.088568   4.869629   6.374548
    47  H    8.879793   7.463174  11.076658   5.449296   7.068336
    48  H   10.725642   9.431115  13.008506   8.415744   8.394970
    49  H   10.416646   9.103684  12.220330   7.394949   8.624257
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449145   0.000000
    23  C    1.484417   2.588336   0.000000
    24  C    3.809164   4.409381   2.455368   0.000000
    25  C    4.585035   5.057312   3.330480   1.503466   0.000000
    26  C    5.382464   5.505781   4.340475   2.531701   1.409764
    27  C    5.038825   5.726184   3.777153   2.516015   1.396336
    28  C    6.431450   6.510341   5.459107   3.825083   2.446823
    29  C    6.131514   6.688363   5.005151   3.801894   2.427760
    30  C    6.749506   7.035453   5.726090   4.307728   2.804405
    31  H    5.106131   5.447395   6.257123   8.670506   9.137634
    32  H    6.856964   6.423464   8.320423  10.639178  11.273140
    33  H    7.602650   7.560164   8.946459  11.355414  12.154037
    34  H    8.496285   8.412271   9.852379  12.286449  12.911420
    35  H    3.956729   4.835225   4.807891   7.192616   7.906880
    36  H    4.180769   4.742354   5.253095   7.627151   8.564719
    37  H    7.520594   7.800516   8.688171  11.125615  11.653277
    38  H    8.032726   8.385362   9.174969  11.614569  12.341735
    39  H    6.804308   6.363222   8.185028  10.427777  10.736648
    40  H    8.234638   7.896298   9.628920  11.961429  12.360593
    41  H    7.200406   7.116195   8.486065  10.840680  11.178935
    42  H    2.160156   3.468910   2.597039   4.920894   5.723650
    43  H    4.403138   3.226539   5.770715   7.580105   8.115153
    44  H    2.645043   2.627885   2.058044   2.086730   2.827797
    45  H    4.524395   4.927616   3.301132   1.130173   2.148732
    46  H    4.057623   4.955882   2.586482   1.129429   2.155060
    47  H    4.824107   5.757675   3.517377   2.711104   2.159165
    48  H    7.202761   7.098932   6.337117   4.708831   3.443821
    49  H    6.732828   7.397415   5.643237   4.686171   3.427051
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.417956   0.000000
    28  C    1.404456   2.805968   0.000000
    29  C    2.800482   1.390455   2.442248   0.000000
    30  C    2.418103   2.415162   1.403426   1.406757   0.000000
    31  H    9.971318   9.039072  10.665755   9.781275  10.569684
    32  H   11.803229  11.587381  12.608001  12.394173  12.882830
    33  H   12.900636  12.372425  13.806783  13.298620  13.987366
    34  H   13.616360  13.008894  14.382654  13.793345  14.460321
    35  H    8.957721   7.825452   9.836133   8.795322   9.753123
    36  H    9.518368   8.758026  10.546236   9.846166  10.686830
    37  H   12.508897  11.524722  13.205021  12.257857  13.079328
    38  H   13.271505  12.300858  14.108866  13.180045  14.057924
    39  H   11.182884  10.860827  11.741259  11.423958  11.851898
    40  H   12.881598  12.455219  13.482349  13.063222  13.564346
    41  H   11.812367  11.124642  12.377130  11.707814  12.321416
    42  H    6.830534   5.756347   7.807793   6.865542   7.812828
    43  H    8.302087   8.770012   9.125062   9.547303   9.710643
    44  H    3.204816   3.906819   4.458035   4.979883   5.201430
    45  H    2.683763   3.353986   4.048525   4.513696   4.783844
    46  H    3.415989   2.625869   4.572403   3.997506   4.789986
    47  H    3.416172   1.103801   3.909675   2.162922   3.418055
    48  H    2.178550   3.905239   1.099278   3.440699   2.179600
    49  H    3.900103   2.170955   3.434055   1.099673   2.172794
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.927755   0.000000
    33  H    4.093931   2.375179   0.000000
    34  H    4.170052   2.616953   1.814654   0.000000
    35  H    2.426882   5.464732   5.127286   5.879648   0.000000
    36  H    3.126332   4.628522   4.111857   5.346291   1.831397
    37  H    2.542193   3.920309   3.106590   2.479647   4.259351
    38  H    3.690675   4.307539   2.453229   2.601056   4.555710
    39  H    3.468146   2.512010   4.315228   3.655275   5.650063
    40  H    4.166001   2.456934   3.616849   2.352799   6.392275
    41  H    2.639794   3.111607   3.856578   2.860951   5.030916
    42  H    4.209040   6.843221   6.959039   7.853633   2.290675
    43  H    5.340816   4.259625   6.102882   6.752855   5.903236
    44  H    7.668437   9.040757  10.031277  10.952557   6.562367
    45  H    9.542344  11.231527  11.969509  12.992580   8.033536
    46  H    8.645868  10.886592  11.379741  12.343288   6.939866
    47  H    8.552413  11.335514  11.926877  12.583475   7.168083
    48  H   11.425355  13.146690  14.475487  15.026421  10.719336
    49  H    9.927350  12.789383  13.613979  14.018801   8.978892
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.466097   0.000000
    38  H    4.241256   1.840005   0.000000
    39  H    5.599389   3.943222   5.249644   0.000000
    40  H    6.171947   3.424124   4.518632   1.813048   0.000000
    41  H    5.261650   2.339732   3.943155   1.817819   1.815989
    42  H    3.073370   6.436926   6.785292   6.899204   8.031011
    43  H    5.256372   7.054521   7.678659   4.461324   5.876296
    44  H    6.701745  10.117046  10.651093   8.897407  10.474921
    45  H    8.275344  11.969249  12.372034  11.165809  12.695962
    46  H    7.473004  11.034159  11.437081  10.740108  12.189008
    47  H    8.197919  10.975330  11.683585  10.681114  12.188661
    48  H   11.357133  13.959149  14.898785  12.241407  14.014208
    49  H   10.190622  12.336396  13.310842  11.702007  13.296822
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.736821   0.000000
    43  H    5.818761   5.730500   0.000000
    44  H    9.567179   4.505460   5.624894   0.000000
    45  H   11.673461   5.764963   7.973209   2.398900   0.000000
    46  H   10.973226   4.660635   8.176804   2.982058   1.834554
    47  H   10.777041   5.134314   8.856768   4.203313   3.677367
    48  H   12.997127   8.724771   9.485764   5.094475   4.764381
    49  H   11.850069   7.190928  10.206699   5.901769   5.467721
                   46         47         48         49
    46  H    0.000000
    47  H    2.384391   0.000000
    48  H    5.539875   5.008924   0.000000
    49  H    4.694950   2.504146   4.343052   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.583090    1.834651   -0.781024
      2          9           0        7.344618   -0.654208    2.873225
      3          8           0       -5.256450   -2.041724   -0.375105
      4          8           0       -3.923559    2.343542    0.255139
      5          8           0       -1.287804    3.009676    0.027386
      6          8           0        1.118447    2.190599   -0.598448
      7          8           0        1.825029   -1.927873   -1.367430
      8          7           0       -4.534159    0.143568    0.342547
      9          7           0       -1.938794   -0.561694   -0.654602
     10          7           0        2.797535    0.138023   -1.577950
     11          6           0       -4.192842   -1.256857    0.182385
     12          6           0       -5.848708    0.474622    0.884555
     13          6           0       -6.942815   -0.445240    0.318930
     14          6           0       -3.034163   -1.489008   -0.829961
     15          6           0       -6.496497   -1.892598    0.310505
     16          6           0       -3.604741    1.141984    0.105840
     17          6           0       -2.213008    0.773035   -0.295463
     18          6           0       -5.886530    0.447677    2.414505
     19          6           0       -0.664971   -0.937479   -0.963026
     20          6           0       -1.186280    1.696629   -0.287392
     21          6           0        0.410406   -0.072166   -0.951467
     22          6           0        0.229542    1.325909   -0.615765
     23          6           0        1.723260   -0.678948   -1.285719
     24          6           0        4.115240   -0.409451   -1.770113
     25          6           0        4.958955   -0.463266   -0.526869
     26          6           0        5.671278    0.672820   -0.091737
     27          6           0        5.054258   -1.645536    0.209955
     28          6           0        6.482246    0.617773    1.053600
     29          6           0        5.849541   -1.722663    1.347910
     30          6           0        6.566377   -0.587405    1.767793
     31          1           0       -3.930524   -1.686924    1.198290
     32          1           0       -6.082487    1.535647    0.556922
     33          1           0       -7.188768   -0.127387   -0.728354
     34          1           0       -7.868143   -0.338475    0.941036
     35          1           0       -2.667315   -2.544802   -0.688003
     36          1           0       -3.447831   -1.390329   -1.876281
     37          1           0       -6.395200   -2.289506    1.356446
     38          1           0       -7.204456   -2.538714   -0.277145
     39          1           0       -5.111225    1.131771    2.838090
     40          1           0       -6.891011    0.795976    2.755944
     41          1           0       -5.711335   -0.583810    2.804642
     42          1           0       -0.507372   -2.007765   -1.229694
     43          1           0       -2.207827    3.271295    0.212042
     44          1           0        2.748158    1.105134   -1.332431
     45          1           0        4.638440    0.242093   -2.531062
     46          1           0        4.018123   -1.451386   -2.195022
     47          1           0        4.478039   -2.528075   -0.117875
     48          1           0        7.037998    1.506040    1.386067
     49          1           0        5.922683   -2.656813    1.923491
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3591317      0.0556616      0.0538989
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1596.8857877110 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330011288011     A.U. after   13 cycles
             Convg  =    0.8497D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000045927    0.000593428    0.000476367
      2        9          -0.000478794    0.000179602   -0.000614895
      3        8          -0.000249056    0.000220772    0.000160568
      4        8           0.000264447   -0.000731249   -0.000070238
      5        8          -0.000705197   -0.000507863    0.000106992
      6        8           0.001974772   -0.001307470   -0.001549054
      7        8          -0.000550358   -0.001100529   -0.000341297
      8        7           0.000804821    0.000943952   -0.000510875
      9        7           0.000384845   -0.000890531   -0.000426220
     10        7          -0.001020298   -0.000769643   -0.001046072
     11        6          -0.000260629   -0.000468624   -0.000041481
     12        6          -0.000473892   -0.000453758    0.000164395
     13        6           0.000186881    0.000386475    0.000225147
     14        6          -0.000731262    0.000503649    0.000190788
     15        6           0.000276403   -0.000273399   -0.000376500
     16        6          -0.000106479   -0.000149423    0.000238537
     17        6          -0.000367361    0.000299413    0.000148650
     18        6          -0.000380347   -0.000223649    0.000182185
     19        6           0.002809643   -0.001013508   -0.000429408
     20        6           0.000409001    0.000700777   -0.001085927
     21        6          -0.000068713    0.001585377   -0.000729977
     22        6          -0.000717583    0.001776777    0.002952039
     23        6          -0.002399597    0.000888076    0.001287559
     24        6           0.001571951    0.000327078    0.000216802
     25        6           0.000859903   -0.001073393    0.000260025
     26        6          -0.000138405    0.000360438    0.000186395
     27        6           0.000252984   -0.000219419   -0.000011258
     28        6          -0.000472864    0.000862958   -0.000095579
     29        6           0.000595157   -0.001133905    0.000068845
     30        6          -0.000340526    0.000268570   -0.000297304
     31        1           0.000350196   -0.000034352    0.000335252
     32        1          -0.000164562   -0.000099673    0.000008657
     33        1          -0.000204092    0.000198099   -0.000382106
     34        1          -0.000477794    0.000132334    0.000338660
     35        1          -0.000100534    0.000587831    0.000135693
     36        1          -0.000160996    0.000043965   -0.000236181
     37        1          -0.000099919   -0.000047644    0.000358434
     38        1          -0.000732236    0.000392304   -0.000287048
     39        1           0.000395966   -0.000436089    0.000005783
     40        1          -0.000206263   -0.000097812   -0.000022147
     41        1           0.000015568    0.000532493    0.000185270
     42        1           0.000413922    0.000336755    0.000023355
     43        1           0.000125542   -0.000960117    0.000006249
     44        1          -0.000209133   -0.000584706    0.000368099
     45        1           0.000066300   -0.000045451   -0.000267998
     46        1           0.000112973    0.000291168   -0.000109304
     47        1          -0.000163058    0.000185162    0.000029811
     48        1           0.000100588   -0.000153432    0.000031399
     49        1           0.000054010    0.000178186    0.000238916
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002952039 RMS     0.000680742

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002473441 RMS     0.000443278
 Search for a local minimum.
 Step number   8 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8
 DE= -5.81D-05 DEPred=-1.32D-04 R= 4.40D-01
 Trust test= 4.40D-01 RLast= 1.79D-01 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00171   0.00337   0.00648   0.00753   0.00965
     Eigenvalues ---    0.01007   0.01035   0.01090   0.01182   0.01234
     Eigenvalues ---    0.01373   0.01438   0.01571   0.01584   0.01627
     Eigenvalues ---    0.01632   0.01725   0.01909   0.01985   0.02036
     Eigenvalues ---    0.02137   0.02155   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02158   0.02261   0.02416
     Eigenvalues ---    0.03210   0.03749   0.03874   0.04020   0.04289
     Eigenvalues ---    0.04589   0.04782   0.04958   0.04974   0.05081
     Eigenvalues ---    0.05285   0.05512   0.05546   0.05768   0.05773
     Eigenvalues ---    0.06045   0.06121   0.06561   0.06658   0.07848
     Eigenvalues ---    0.08171   0.08634   0.09449   0.10283   0.10328
     Eigenvalues ---    0.11687   0.12129   0.13464   0.15059   0.15392
     Eigenvalues ---    0.15568   0.15785   0.15972   0.15994   0.16000
     Eigenvalues ---    0.16000   0.16010   0.16036   0.17090   0.17695
     Eigenvalues ---    0.19671   0.20454   0.21632   0.22260   0.22372
     Eigenvalues ---    0.22527   0.23478   0.23500   0.24160   0.24620
     Eigenvalues ---    0.24809   0.24919   0.24964   0.24981   0.24988
     Eigenvalues ---    0.25000   0.25004   0.25232   0.25466   0.28139
     Eigenvalues ---    0.28631   0.29169   0.29730   0.30714   0.31692
     Eigenvalues ---    0.32232   0.33246   0.33564   0.33836   0.33888
     Eigenvalues ---    0.33920   0.33972   0.33979   0.34071   0.34125
     Eigenvalues ---    0.34200   0.34215   0.34239   0.34260   0.34292
     Eigenvalues ---    0.34490   0.35168   0.35190   0.35282   0.35319
     Eigenvalues ---    0.36461   0.37403   0.38518   0.39105   0.40687
     Eigenvalues ---    0.41865   0.42443   0.42524   0.42709   0.44553
     Eigenvalues ---    0.45092   0.46347   0.46452   0.46469   0.47197
     Eigenvalues ---    0.48436   0.50628   0.51830   0.53872   0.57047
     Eigenvalues ---    0.57279   0.69238   0.76826   0.90153   0.94296
     Eigenvalues ---    1.031031000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-7.21365086D-05.
 DIIS coeffs:      0.64683      0.36204      0.00400      0.01023     -0.02311
 Iteration  1 RMS(Cart)=  0.01283845 RMS(Int)=  0.00004785
 Iteration  2 RMS(Cart)=  0.00007594 RMS(Int)=  0.00001781
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001781
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55829   0.00075   0.00007   0.00061   0.00069   2.55898
    R2        2.55784   0.00080  -0.00003   0.00083   0.00081   2.55865
    R3        2.71100  -0.00072  -0.00073   0.00031  -0.00042   2.71058
    R4        2.69246  -0.00023   0.00001  -0.00023  -0.00023   2.69223
    R5        2.36607  -0.00069  -0.00029   0.00019  -0.00011   2.36596
    R6        3.68682  -0.00023   0.00423  -0.00831  -0.00408   3.68274
    R7        2.55881  -0.00142  -0.00017  -0.00134  -0.00151   2.55730
    R8        1.84089  -0.00033  -0.00072   0.00099   0.00027   1.84117
    R9        2.34367  -0.00247  -0.00085   0.00006  -0.00078   2.34289
   R10        3.95171   0.00041   0.00771  -0.00811  -0.00036   3.95135
   R11        2.37298   0.00119   0.00014   0.00058   0.00072   2.37369
   R12        2.74065  -0.00020  -0.00012   0.00007  -0.00006   2.74059
   R13        2.75888  -0.00157  -0.00041  -0.00182  -0.00222   2.75665
   R14        2.61622  -0.00110   0.00050  -0.00221  -0.00171   2.61451
   R15        2.73227  -0.00176  -0.00041  -0.00193  -0.00234   2.72993
   R16        2.66289  -0.00030  -0.00013  -0.00038  -0.00050   2.66238
   R17        2.57653  -0.00144  -0.00102   0.00001  -0.00100   2.57553
   R18        2.60954  -0.00132  -0.00073  -0.00023  -0.00097   2.60857
   R19        2.72081  -0.00205  -0.00025  -0.00256  -0.00281   2.71801
   R20        1.88786  -0.00034  -0.00060   0.00048  -0.00010   1.88776
   R21        2.94050  -0.00059   0.00042  -0.00158  -0.00116   2.93934
   R22        2.14285  -0.00040  -0.00056   0.00046  -0.00010   2.14274
   R23        2.90499  -0.00087  -0.00030  -0.00108  -0.00138   2.90361
   R24        2.89252  -0.00039   0.00007  -0.00089  -0.00081   2.89170
   R25        2.14446  -0.00012  -0.00007   0.00008   0.00001   2.14447
   R26        2.86224   0.00027   0.00015   0.00013   0.00029   2.86253
   R27        2.11980  -0.00041  -0.00059   0.00044  -0.00014   2.11966
   R28        2.11670  -0.00054  -0.00016  -0.00052  -0.00068   2.11602
   R29        2.12913  -0.00053  -0.00041  -0.00006  -0.00047   2.12867
   R30        2.13434  -0.00028  -0.00057   0.00064   0.00007   2.13441
   R31        2.12272  -0.00034  -0.00032   0.00010  -0.00021   2.12250
   R32        2.12458  -0.00084  -0.00066  -0.00009  -0.00075   2.12383
   R33        2.82455  -0.00039  -0.00058  -0.00008  -0.00066   2.82389
   R34        2.60978  -0.00062  -0.00050   0.00015  -0.00035   2.60943
   R35        2.11152  -0.00058  -0.00017  -0.00056  -0.00073   2.11079
   R36        2.11014  -0.00022  -0.00009  -0.00013  -0.00022   2.10992
   R37        2.11013  -0.00054  -0.00029  -0.00029  -0.00058   2.10954
   R38        2.60846   0.00197   0.00097   0.00038   0.00135   2.60981
   R39        2.10555  -0.00039  -0.00039   0.00016  -0.00023   2.10532
   R40        2.83447  -0.00065   0.00023  -0.00146  -0.00124   2.83324
   R41        2.73849   0.00005  -0.00090   0.00174   0.00081   2.73930
   R42        2.80514   0.00202  -0.00018   0.00342   0.00321   2.80835
   R43        2.84114  -0.00034  -0.00016  -0.00032  -0.00048   2.84066
   R44        2.13572  -0.00026  -0.00042   0.00044   0.00001   2.13573
   R45        2.13431  -0.00029  -0.00043   0.00039  -0.00003   2.13428
   R46        2.66407   0.00128   0.00015   0.00124   0.00140   2.66546
   R47        2.63869  -0.00001  -0.00053   0.00086   0.00032   2.63902
   R48        2.65404   0.00082  -0.00022   0.00137   0.00115   2.65519
   R49        2.62758   0.00006  -0.00035   0.00060   0.00025   2.62782
   R50        2.08588  -0.00024  -0.00030   0.00021  -0.00009   2.08579
   R51        2.65209   0.00081   0.00004   0.00091   0.00094   2.65304
   R52        2.07733  -0.00019  -0.00026   0.00021  -0.00006   2.07728
   R53        2.65839   0.00125   0.00017   0.00115   0.00132   2.65971
   R54        2.07808  -0.00030  -0.00034   0.00017  -0.00017   2.07791
    A1        1.98341  -0.00040   0.00008  -0.00158  -0.00150   1.98192
    A2        1.95552  -0.00146  -0.00128  -0.00285  -0.00413   1.95139
    A3        2.06221   0.00034   0.00136  -0.00187  -0.00051   2.06169
    A4        2.11706   0.00002  -0.00093   0.00203   0.00108   2.11814
    A5        2.09951  -0.00036  -0.00113   0.00139   0.00025   2.09976
    A6        2.08401   0.00041   0.00073  -0.00060   0.00012   2.08413
    A7        2.09855  -0.00063   0.00004  -0.00112  -0.00105   2.09750
    A8        2.09500   0.00021  -0.00014   0.00056   0.00045   2.09545
    A9        2.11211  -0.00048  -0.00074   0.00036  -0.00045   2.11167
   A10        2.07404   0.00019   0.00181  -0.00179  -0.00011   2.07393
   A11        2.03324   0.00032  -0.00106   0.00330   0.00218   2.03542
   A12        1.97874   0.00002   0.00054  -0.00155  -0.00101   1.97773
   A13        1.79017   0.00001   0.00022  -0.00030  -0.00009   1.79008
   A14        1.88827  -0.00004  -0.00040   0.00004  -0.00036   1.88791
   A15        1.97268  -0.00009  -0.00151   0.00279   0.00127   1.97396
   A16        1.89835  -0.00002   0.00087  -0.00120  -0.00033   1.89802
   A17        1.93267   0.00012   0.00027   0.00022   0.00050   1.93316
   A18        1.94826   0.00006  -0.00014  -0.00050  -0.00064   1.94762
   A19        1.97071  -0.00017  -0.00014  -0.00016  -0.00030   1.97041
   A20        1.86536  -0.00002   0.00007  -0.00061  -0.00055   1.86482
   A21        1.91735   0.00008   0.00031  -0.00007   0.00023   1.91758
   A22        1.88244  -0.00002  -0.00024   0.00077   0.00053   1.88297
   A23        1.87544   0.00009   0.00013   0.00067   0.00080   1.87623
   A24        1.94349  -0.00017  -0.00014  -0.00058  -0.00073   1.94275
   A25        1.90712  -0.00005  -0.00024  -0.00037  -0.00060   1.90652
   A26        1.90347  -0.00014  -0.00052   0.00007  -0.00045   1.90302
   A27        1.90729   0.00017   0.00094  -0.00057   0.00038   1.90767
   A28        1.91516   0.00022  -0.00007   0.00138   0.00131   1.91648
   A29        1.88640  -0.00003   0.00002   0.00009   0.00011   1.88651
   A30        1.97092  -0.00006  -0.00086   0.00129   0.00042   1.97134
   A31        1.91670  -0.00015  -0.00021  -0.00117  -0.00137   1.91534
   A32        1.91112  -0.00004  -0.00043   0.00099   0.00056   1.91168
   A33        1.87579   0.00009   0.00038  -0.00047  -0.00008   1.87570
   A34        1.89330   0.00013   0.00066  -0.00039   0.00027   1.89357
   A35        1.89425   0.00003   0.00054  -0.00032   0.00021   1.89446
   A36        1.93816   0.00001   0.00053  -0.00098  -0.00047   1.93769
   A37        1.90985  -0.00005  -0.00018  -0.00023  -0.00040   1.90945
   A38        1.80944  -0.00025  -0.00066  -0.00024  -0.00090   1.80854
   A39        1.93804   0.00014   0.00014   0.00043   0.00057   1.93861
   A40        1.94606   0.00019  -0.00020   0.00142   0.00123   1.94729
   A41        1.91816  -0.00007   0.00033  -0.00048  -0.00015   1.91801
   A42        2.09525  -0.00077  -0.00123   0.00059  -0.00064   2.09462
   A43        2.10133   0.00074   0.00097  -0.00022   0.00075   2.10208
   A44        2.08631   0.00004   0.00034  -0.00059  -0.00025   2.08606
   A45        2.07536  -0.00036  -0.00025  -0.00047  -0.00073   2.07463
   A46        2.08320   0.00017  -0.00034   0.00067   0.00034   2.08354
   A47        2.12421   0.00020   0.00060  -0.00026   0.00033   2.12454
   A48        1.92943   0.00011  -0.00042   0.00103   0.00061   1.93004
   A49        1.89903   0.00007   0.00076  -0.00106  -0.00030   1.89873
   A50        1.94079   0.00016   0.00042  -0.00023   0.00019   1.94098
   A51        1.89367  -0.00007  -0.00018   0.00018  -0.00001   1.89366
   A52        1.90100  -0.00018  -0.00025  -0.00030  -0.00055   1.90046
   A53        1.89910  -0.00009  -0.00034   0.00039   0.00005   1.89915
   A54        2.15698  -0.00009   0.00055  -0.00110  -0.00056   2.15642
   A55        2.03873  -0.00032  -0.00002  -0.00101  -0.00102   2.03771
   A56        2.08746   0.00042  -0.00052   0.00209   0.00157   2.08903
   A57        2.20698   0.00004   0.00037  -0.00058  -0.00022   2.20676
   A58        1.94050  -0.00024  -0.00078   0.00107   0.00030   1.94080
   A59        2.13552   0.00020   0.00045  -0.00047  -0.00004   2.13549
   A60        2.10540  -0.00057  -0.00061   0.00025  -0.00033   2.10507
   A61        2.01627   0.00098   0.00031   0.00105   0.00142   2.01770
   A62        2.16145  -0.00042   0.00031  -0.00131  -0.00109   2.16036
   A63        2.09574  -0.00021  -0.00134   0.00158   0.00034   2.09608
   A64        2.19743   0.00014   0.00124  -0.00171  -0.00045   2.19697
   A65        1.98993   0.00008  -0.00008   0.00020   0.00017   1.99010
   A66        2.10784  -0.00037  -0.00020  -0.00056  -0.00072   2.10712
   A67        2.08620   0.00056   0.00021   0.00082   0.00108   2.08728
   A68        2.08731  -0.00018   0.00024  -0.00004   0.00011   2.08742
   A69        2.00076  -0.00012  -0.00001  -0.00026  -0.00027   2.00050
   A70        1.86956   0.00012   0.00020   0.00023   0.00043   1.86999
   A71        1.89896  -0.00011  -0.00041  -0.00013  -0.00054   1.89842
   A72        1.89400  -0.00002  -0.00052   0.00087   0.00036   1.89436
   A73        1.90322   0.00008   0.00025  -0.00049  -0.00023   1.90298
   A74        1.89477   0.00006   0.00053  -0.00022   0.00031   1.89508
   A75        2.10591   0.00010  -0.00037   0.00091   0.00054   2.10645
   A76        2.10013  -0.00018   0.00025  -0.00075  -0.00049   2.09964
   A77        2.07712   0.00008   0.00012  -0.00016  -0.00005   2.07708
   A78        2.09617   0.00022  -0.00017   0.00070   0.00053   2.09670
   A79        2.07884  -0.00010   0.00011  -0.00047  -0.00036   2.07848
   A80        2.10817  -0.00012   0.00006  -0.00023  -0.00017   2.10800
   A81        2.11514   0.00015  -0.00010   0.00038   0.00028   2.11543
   A82        2.07672  -0.00010  -0.00018   0.00008  -0.00009   2.07663
   A83        2.09128  -0.00005   0.00027  -0.00045  -0.00018   2.09110
   A84        2.07519  -0.00007  -0.00016   0.00025   0.00009   2.07528
   A85        2.10237   0.00002   0.00011  -0.00024  -0.00013   2.10225
   A86        2.10561   0.00005   0.00005  -0.00001   0.00004   2.10566
   A87        2.08399   0.00018   0.00017   0.00001   0.00018   2.08417
   A88        2.11008  -0.00014  -0.00015  -0.00003  -0.00018   2.10990
   A89        2.08911  -0.00004  -0.00002   0.00002   0.00001   2.08912
   A90        2.08571   0.00003  -0.00005   0.00010   0.00005   2.08575
   A91        2.09084   0.00019   0.00014   0.00012   0.00026   2.09110
   A92        2.10664  -0.00022  -0.00009  -0.00022  -0.00031   2.10633
    D1       -0.90695   0.00004   0.00255  -0.00542  -0.00286  -0.90981
    D2       -3.03983   0.00013   0.00396  -0.00779  -0.00381  -3.04363
    D3        1.20013   0.00000   0.00372  -0.00790  -0.00418   1.19595
    D4        1.01579   0.00009  -0.00053   0.00232   0.00179   1.01758
    D5       -1.12979  -0.00006  -0.00093   0.00259   0.00166  -1.12814
    D6        3.10765   0.00018  -0.00089   0.00337   0.00248   3.11013
    D7       -0.05616   0.00003   0.00334  -0.00451  -0.00117  -0.05733
    D8        3.10599  -0.00011   0.00152  -0.00553  -0.00401   3.10198
    D9        0.76034   0.00012  -0.00292   0.00729   0.00437   0.76470
   D10        2.78817   0.00009  -0.00332   0.00777   0.00444   2.79261
   D11       -1.34103   0.00017  -0.00337   0.00909   0.00571  -1.33532
   D12       -2.48180   0.00010  -0.01088   0.02503   0.01417  -2.46763
   D13       -0.45397   0.00007  -0.01128   0.02551   0.01424  -0.43973
   D14        1.70002   0.00016  -0.01133   0.02683   0.01551   1.71553
   D15       -0.70380  -0.00004   0.00214  -0.00611  -0.00397  -0.70777
   D16        1.46653  -0.00003   0.00234  -0.00672  -0.00438   1.46215
   D17       -2.75821  -0.00003   0.00246  -0.00639  -0.00393  -2.76214
   D18        2.53729  -0.00005   0.00998  -0.02370  -0.01371   2.52357
   D19       -1.57556  -0.00004   0.01018  -0.02432  -0.01413  -1.58969
   D20        0.48288  -0.00004   0.01030  -0.02398  -0.01367   0.46921
   D21       -3.13796  -0.00012   0.00618  -0.01486  -0.00869   3.13653
   D22       -0.02238  -0.00008   0.01045  -0.02452  -0.01407  -0.03645
   D23       -0.09904  -0.00009  -0.00177   0.00307   0.00128  -0.09776
   D24        3.01654  -0.00005   0.00250  -0.00659  -0.00410   3.01244
   D25       -0.64060  -0.00014   0.00092  -0.00402  -0.00309  -0.64369
   D26       -2.73383  -0.00011   0.00114  -0.00346  -0.00231  -2.73614
   D27        1.47101  -0.00003   0.00088  -0.00296  -0.00208   1.46893
   D28        2.61477  -0.00010  -0.00603   0.00760   0.00157   2.61635
   D29        0.52154  -0.00007  -0.00581   0.00816   0.00236   0.52390
   D30       -1.55680   0.00001  -0.00607   0.00866   0.00259  -1.55421
   D31        0.16791   0.00009  -0.00213   0.00581   0.00369   0.17160
   D32       -3.00436   0.00010  -0.00158   0.00352   0.00194  -3.00242
   D33       -3.08722  -0.00001   0.00482  -0.00589  -0.00107  -3.08829
   D34        0.02369   0.00000   0.00537  -0.00818  -0.00282   0.02087
   D35        3.02362  -0.00005   0.00124  -0.00397  -0.00272   3.02089
   D36       -0.12466  -0.00008   0.00224  -0.00681  -0.00456  -0.12922
   D37       -0.00348  -0.00002  -0.00580   0.00780   0.00200  -0.00149
   D38        3.13143  -0.00006  -0.00480   0.00495   0.00016   3.13159
   D39       -0.17874   0.00019   0.00118   0.00719   0.00838  -0.17037
   D40        3.02829   0.00002  -0.00398   0.00326  -0.00072   3.02757
   D41       -2.93115   0.00001   0.00214   0.00101   0.00315  -2.92801
   D42        0.27588  -0.00016  -0.00303  -0.00292  -0.00595   0.26993
   D43       -1.60368  -0.00005   0.00841  -0.01603  -0.00763  -1.61131
   D44        2.57719  -0.00003   0.00893  -0.01713  -0.00822   2.56897
   D45        0.53208  -0.00011   0.00842  -0.01694  -0.00853   0.52355
   D46        1.15739   0.00010   0.00806  -0.01105  -0.00298   1.15442
   D47       -0.94492   0.00012   0.00858  -0.01216  -0.00357  -0.94849
   D48       -2.99003   0.00004   0.00807  -0.01196  -0.00388  -2.99391
   D49        2.90993  -0.00002   0.00531  -0.01153  -0.00623   2.90371
   D50       -1.25667  -0.00018   0.00477  -0.01251  -0.00774  -1.26441
   D51        0.78823  -0.00002   0.00596  -0.01335  -0.00740   0.78084
   D52        0.77295   0.00000   0.00532  -0.01095  -0.00563   0.76732
   D53        2.88953  -0.00016   0.00479  -0.01193  -0.00714   2.88239
   D54       -1.34875  -0.00001   0.00597  -0.01277  -0.00680  -1.35555
   D55       -1.36197   0.00000   0.00507  -0.01155  -0.00648  -1.36845
   D56        0.75461  -0.00016   0.00454  -0.01253  -0.00799   0.74662
   D57        2.79951  -0.00001   0.00572  -0.01337  -0.00765   2.79187
   D58        0.77542  -0.00003  -0.00080   0.00323   0.00243   0.77785
   D59       -1.33317  -0.00010  -0.00173   0.00456   0.00283  -1.33034
   D60        2.89142   0.00004  -0.00132   0.00463   0.00331   2.89473
   D61       -1.42455   0.00009  -0.00076   0.00387   0.00311  -1.42143
   D62        2.75005   0.00002  -0.00169   0.00520   0.00351   2.75356
   D63        0.69146   0.00017  -0.00128   0.00527   0.00399   0.69544
   D64        2.81953  -0.00004  -0.00094   0.00267   0.00173   2.82126
   D65        0.71094  -0.00011  -0.00188   0.00400   0.00213   0.71307
   D66       -1.34765   0.00003  -0.00146   0.00407   0.00261  -1.34505
   D67        0.97800  -0.00003   0.00336  -0.00335   0.00001   0.97801
   D68        3.05586  -0.00001   0.00335  -0.00317   0.00017   3.05604
   D69       -1.13589   0.00001   0.00368  -0.00352   0.00016  -1.13573
   D70       -3.11802  -0.00003   0.00331  -0.00418  -0.00087  -3.11889
   D71       -1.04016  -0.00001   0.00331  -0.00401  -0.00071  -1.04087
   D72        1.05127   0.00002   0.00364  -0.00436  -0.00072   1.05055
   D73       -1.07453   0.00004   0.00327  -0.00293   0.00034  -1.07419
   D74        1.00333   0.00006   0.00326  -0.00276   0.00051   1.00384
   D75        3.09477   0.00008   0.00359  -0.00310   0.00049   3.09526
   D76       -0.94301  -0.00015  -0.00042  -0.00131  -0.00173  -0.94473
   D77        1.18625  -0.00011  -0.00018  -0.00198  -0.00217   1.18408
   D78       -2.95147   0.00004   0.00019  -0.00127  -0.00108  -2.95254
   D79        1.16548  -0.00021  -0.00018  -0.00252  -0.00270   1.16279
   D80       -2.98845  -0.00017   0.00005  -0.00319  -0.00314  -2.99159
   D81       -0.84298  -0.00003   0.00043  -0.00248  -0.00205  -0.84502
   D82       -3.05217  -0.00001   0.00037  -0.00193  -0.00156  -3.05373
   D83       -0.92292   0.00003   0.00060  -0.00260  -0.00200  -0.92492
   D84        1.22256   0.00017   0.00098  -0.00190  -0.00091   1.22165
   D85       -2.97273   0.00010   0.00101  -0.00170  -0.00071  -2.97344
   D86        0.20029   0.00009   0.00046   0.00063   0.00108   0.20137
   D87        0.19496   0.00008  -0.00326   0.00798   0.00471   0.19968
   D88       -2.91520   0.00007  -0.00381   0.01031   0.00650  -2.90869
   D89        3.13696   0.00008   0.00006   0.00227   0.00235   3.13930
   D90       -0.02733   0.00023   0.00206   0.00341   0.00548  -0.02185
   D91       -0.03620   0.00008   0.00061  -0.00009   0.00053  -0.03568
   D92        3.08269   0.00023   0.00261   0.00106   0.00367   3.08636
   D93       -0.01334  -0.00019  -0.00156  -0.00223  -0.00378  -0.01712
   D94        3.11714  -0.00018  -0.00069  -0.00322  -0.00389   3.11325
   D95        3.13511  -0.00015  -0.00259   0.00070  -0.00188   3.13323
   D96       -0.01760  -0.00015  -0.00171  -0.00029  -0.00199  -0.01959
   D97       -0.02237   0.00057   0.01091   0.00712   0.01807  -0.00430
   D98        3.13286  -0.00029  -0.00689   0.00277  -0.00413   3.12872
   D99        3.13880   0.00044   0.00917   0.00615   0.01537  -3.12902
   D100       0.01084  -0.00042  -0.00863   0.00180  -0.00683   0.00401
   D101      -3.11766  -0.00053  -0.01079  -0.00717  -0.01791  -3.13558
   D102       0.00936   0.00039   0.00828  -0.00248   0.00580   0.01516
   D103       0.03600  -0.00054  -0.01174  -0.00611  -0.01781   0.01819
   D104      -3.12015   0.00037   0.00733  -0.00143   0.00590  -3.11425
   D105      -0.17435  -0.00017  -0.00534  -0.00194  -0.00729  -0.18164
   D106       2.90262  -0.00003  -0.00025   0.00189   0.00164   2.90426
   D107       2.95573  -0.00016  -0.00444  -0.00296  -0.00739   2.94833
   D108      -0.25049  -0.00003   0.00064   0.00088   0.00153  -0.24896
   D109      -1.44545  -0.00010   0.00488  -0.01096  -0.00608  -1.45153
   D110       1.70310  -0.00009   0.00533  -0.01128  -0.00595   1.69715
   D111       0.64329  -0.00004   0.00475  -0.01020  -0.00545   0.63784
   D112      -2.49135  -0.00003   0.00521  -0.01053  -0.00532  -2.49667
   D113       2.70429   0.00006   0.00523  -0.01024  -0.00501   2.69928
   D114      -0.43035   0.00007   0.00568  -0.01056  -0.00488  -0.43523
   D115       0.01961  -0.00001   0.00130  -0.00253  -0.00124   0.01837
   D116      -3.11831  -0.00001   0.00119  -0.00224  -0.00106  -3.11936
   D117      -3.12885  -0.00003   0.00085  -0.00221  -0.00136  -3.13022
   D118       0.01642  -0.00002   0.00074  -0.00192  -0.00118   0.01524
   D119       3.11981  -0.00001  -0.00154   0.00240   0.00086   3.12067
   D120      -0.03127   0.00003  -0.00196   0.00402   0.00206  -0.02921
   D121      -0.01494   0.00001  -0.00109   0.00207   0.00098  -0.01396
   D122       3.11717   0.00004  -0.00152   0.00369   0.00218   3.11935
   D123       3.13731   0.00002  -0.00002   0.00068   0.00065   3.13796
   D124       0.00000   0.00001   0.00000   0.00032   0.00032   0.00033
   D125      -0.00792   0.00002   0.00008   0.00039   0.00048  -0.00745
   D126       3.13795   0.00001   0.00011   0.00004   0.00015   3.13810
   D127       0.00499   0.00001   0.00060  -0.00068  -0.00008   0.00491
   D128      -3.13944   0.00001   0.00091  -0.00133  -0.00042  -3.13985
   D129      -3.12704  -0.00002   0.00103  -0.00232  -0.00129  -3.12833
   D130       0.01172  -0.00002   0.00135  -0.00297  -0.00162   0.01010
   D131       3.14129  -0.00001  -0.00048   0.00063   0.00015   3.14145
   D132      -0.00226   0.00000  -0.00058   0.00103   0.00045  -0.00182
   D133      -0.00459   0.00001  -0.00050   0.00098   0.00048  -0.00411
   D134       3.13504   0.00001  -0.00061   0.00138   0.00078   3.13581
   D135      -3.13978  -0.00001   0.00015  -0.00050  -0.00035  -3.14013
   D136       0.00378  -0.00002   0.00025  -0.00090  -0.00064   0.00314
   D137       0.00461  -0.00001  -0.00016   0.00014  -0.00002   0.00459
   D138      -3.13502  -0.00001  -0.00006  -0.00026  -0.00031  -3.13533
         Item               Value     Threshold  Converged?
 Maximum Force            0.002473     0.000450     NO 
 RMS     Force            0.000443     0.000300     NO 
 Maximum Displacement     0.046702     0.001800     NO 
 RMS     Displacement     0.012842     0.001200     NO 
 Predicted change in Energy=-6.878454D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.481877    1.642237    1.330067
      2          9           0       -7.299538    0.138654   -2.805134
      3          8           0        5.336553   -2.064719   -0.157935
      4          8           0        4.024775    2.343417    0.277298
      5          8           0        1.396111    2.946009    0.695591
      6          8           0       -1.008331    2.011032    1.136235
      7          8           0       -1.738638   -2.167131    0.918588
      8          7           0        4.613741    0.226585   -0.344576
      9          7           0        2.031681   -0.686424    0.502557
     10          7           0       -2.687999   -0.207689    1.635942
     11          6           0        4.268686   -1.172705   -0.506362
     12          6           0        5.919725    0.671990   -0.817856
     13          6           0        7.018122   -0.352353   -0.493587
     14          6           0        3.122188   -1.631781    0.439237
     15          6           0        6.566364   -1.762986   -0.810770
     16          6           0        3.698175    1.142271    0.142698
     17          6           0        2.309970    0.694234    0.467028
     18          6           0        5.933106    0.992847   -2.314003
     19          6           0        0.760846   -1.120961    0.734252
     20          6           0        1.289839    1.596927    0.693370
     21          6           0       -0.309042   -0.273578    0.945403
     22          6           0       -0.122183    1.163889    0.951289
     23          6           0       -1.624155   -0.936675    1.143696
     24          6           0       -4.006206   -0.778410    1.708967
     25          6           0       -4.867522   -0.521380    0.504097
     26          6           0       -5.582262    0.687729    0.374784
     27          6           0       -4.977477   -1.483949   -0.501689
     28          6           0       -6.408723    0.918983   -0.737730
     29          6           0       -5.788124   -1.276157   -1.612276
     30          6           0       -6.506516   -0.071391   -1.727984
     31          1           0        3.993484   -1.357186   -1.590770
     32          1           0        6.161871    1.630705   -0.261070
     33          1           0        7.278786   -0.282499    0.595142
     34          1           0        7.934849   -0.105051   -1.087132
     35          1           0        2.745325   -2.622354    0.057647
     36          1           0        3.550123   -1.784435    1.473306
     37          1           0        6.446833   -1.909444   -1.917927
     38          1           0        7.279398   -2.527728   -0.398623
     39          1           0        5.153948    1.754703   -2.559220
     40          1           0        6.933264    1.409598   -2.583488
     41          1           0        5.748128    0.077145   -2.925108
     42          1           0        0.601231   -2.223536    0.740827
     43          1           0        2.316668    3.236756    0.564033
     44          1           0       -2.631660    0.789669    1.631408
     45          1           0       -4.512988   -0.331473    2.614905
     46          1           0       -3.911544   -1.893259    1.862983
     47          1           0       -4.401429   -2.421024   -0.410424
     48          1           0       -6.965867    1.861937   -0.831403
     49          1           0       -5.872111   -2.038337   -2.400383
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760730   0.000000
     3  O   11.532306  13.097073   0.000000
     4  O    9.590433  11.941627   4.619724   0.000000
     5  O    7.029161   9.785226   6.431406   2.729095   0.000000
     6  O    4.492905   7.656336   7.651416   5.116679   2.617191
     7  O    5.356532   7.078585   7.157353   7.346647   6.001714
     8  N   10.331021  12.165045   2.409848   2.283546   4.339396
     9  N    7.909550   9.934447   3.641171   3.633607   3.692665
    10  N    3.364750   6.411661   8.429708   7.308583   5.245000
    11  C   10.313576  11.867090   1.434375   3.610641   5.163350
    12  C   11.642658  13.378440   2.874919   2.753882   5.284389
    13  C   12.788826  14.511366   2.423332   4.101410   6.625733
    14  C    9.248930  11.057701   2.333980   4.079594   4.899104
    15  C   12.701923  14.137078   1.424666   4.950365   7.153689
    16  C    9.270014  11.430077   3.613786   1.252013   2.976350
    17  C    7.896608  10.166532   4.142778   2.386704   2.440874
    18  C   12.000117  13.269278   3.788564   3.490073   5.784187
    19  C    6.852872   8.892901   4.756444   4.781627   4.116467
    20  C    6.801733   9.388476   5.523429   2.865352   1.353262
    21  C    5.529605   7.943771   6.024806   5.106564   3.651807
    22  C    5.394312   8.165552   6.438329   4.363808   2.355112
    23  C    4.644087   6.997111   7.170647   6.589390   4.939437
    24  C    2.860193   5.662522   9.613898   8.734537   6.639522
    25  C    2.396017   4.159490  10.341341   9.345130   7.161883
    26  C    1.354153   3.655462  11.272988   9.749152   7.341692
    27  C    3.658250   3.651118  10.336086   9.813058   7.853702
    28  C    2.378640   2.382567  12.132195  10.579092   8.190158
    29  C    4.155502   2.389346  11.247016  10.628490   8.646743
    30  C    3.652134   1.353978  12.111840  10.989110   8.799428
    31  H   10.359068  11.456203   2.087451   4.145494   5.521891
    32  H   11.751967  13.780712   3.787869   2.316242   5.035642
    33  H   12.925914  14.975540   2.741479   4.193452   6.711126
    34  H   13.744250  15.332889   3.384501   4.810960   7.432507
    35  H    9.353750  10.803608   2.659303   5.132652   5.764895
    36  H    9.661243  11.820257   2.435331   4.323759   5.255636
    37  H   12.863049  13.926398   2.086722   5.363973   7.477680
    38  H   13.536141  15.014868   2.011705   5.897244   8.110003
    39  H   11.325192  12.560311   4.515252   3.109253   5.112176
    40  H   13.019438  14.291155   4.528099   4.185143   6.616115
    41  H   12.110699  13.048363   3.523383   4.285014   6.346644
    42  H    7.231571   8.976411   4.822475   5.726480   5.230494
    43  H    7.996661  10.649927   6.143825   1.948821   0.974303
    44  H    2.990220   6.472698   8.651109   6.968204   4.663528
    45  H    2.546583   6.112505  10.378161   9.247315   7.024465
    46  H    3.905084   6.115430   9.467882   9.135041   7.276848
    47  H    4.550470   4.548145   9.747768   9.704318   7.977455
    48  H    2.631055   2.641336  12.931424  11.056910   8.569108
    49  H    5.255014   2.634513  11.430809  11.149802   9.341082
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.247089   0.000000
     8  N    6.081508   6.904939   0.000000
     9  N    4.113331   4.071962   2.866750   0.000000
    10  N    2.827316   2.292443   7.578024   4.877410   0.000000
    11  C    6.378182   6.253583   1.450259   2.501715   7.342764
    12  C    7.321848   8.350231   1.458757   4.325004   8.993768
    13  C    8.524427   9.053646   2.477584   5.095930   9.938038
    14  C    5.551313   4.913655   2.508510   1.444616   6.100689
    15  C    8.683896   8.492765   2.826388   4.842227   9.697865
    16  C    4.888052   6.411948   1.383538   2.500165   6.695923
    17  C    3.632205   4.978206   2.486918   1.408873   5.211479
    18  C    7.818209   8.904536   2.491290   5.096477   9.558599
    19  C    3.619525   2.715856   4.221913   1.362911   3.679897
    20  C    2.376803   4.836375   3.742125   2.408409   4.468587
    21  C    2.396845   2.372763   5.113512   2.417755   2.478027
    22  C    1.239804   3.702659   4.998678   2.874744   2.988877
    23  C    3.011358   1.256105   6.517628   3.720057   1.380395
    24  C    4.134764   2.774006   8.917990   6.157919   1.438306
    25  C    4.658978   3.559524   9.548511   6.901177   2.475843
    26  C    4.822011   4.818650  10.231745   7.738006   3.281623
    27  C    5.536408   3.601945   9.743823   7.125508   3.382310
    28  C    5.819670   5.837567  11.051186   8.680787   4.554942
    29  C    6.419217   4.857720  10.586033   8.122170   4.615552
    30  C    6.539899   5.842014  11.209939   8.846151   5.090741
    31  H    6.618127   6.309525   2.108566   2.946287   7.508344
    32  H    7.314978   8.844953   2.091706   4.796945   9.235721
    33  H    8.615647   9.217938   2.871359   5.263444  10.021260
    34  H    9.455243  10.092147   3.419229   6.141050  10.966793
    35  H    6.059831   4.588504   3.430629   2.110701   6.151636
    36  H    5.941270   5.331525   2.912075   2.110367   6.436361
    37  H    8.959772   8.666842   3.224637   5.181514   9.948423
    38  H    9.573013   9.120858   3.833391   5.633920  10.434128
    39  H    7.189977   8.659311   2.744379   5.008206   9.107497
    40  H    8.790164  10.012962   3.434011   6.159748  10.629577
    41  H    8.116906   8.709904   2.822820   5.113111   9.594402
    42  H    4.547374   2.347290   4.825083   2.113214   3.960291
    43  H    3.589628   6.765589   3.894001   3.933998   6.169268
    44  H    2.090962   3.169900   7.531096   5.019950   0.998958
    45  H    4.467261   3.734187   9.610782   6.886269   2.074675
    46  H    4.919380   2.385039   9.058010   6.215234   2.095175
    47  H    5.792098   2.986836   9.396141   6.725123   3.467320
    48  H    6.275832   6.827868  11.704645   9.446135   5.354558
    49  H    7.249925   5.302618  10.922880   8.527875   5.457267
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.495167   0.000000
    13  C    2.869241   1.536523   0.000000
    14  C    1.555432   3.835865   4.205402   0.000000
    15  C    2.391740   2.519385   1.514787   3.666345   0.000000
    16  C    2.471007   2.465586   3.696053   2.848695   4.192390
    17  C    2.875677   3.831678   4.917807   2.463903   5.078148
    18  C    3.275283   1.530224   2.510127   4.729722   3.202396
    19  C    3.721121   5.677829   6.422760   2.433907   6.041798
    20  C    4.240725   4.957334   6.166181   3.721108   6.433753
    21  C    4.885862   6.542226   7.467546   3.724817   7.250772
    22  C    5.183064   6.314784   7.441144   4.313225   7.510534
    23  C    6.124049   7.958996   8.815389   4.848423   8.460929
    24  C    8.575371  10.344689  11.250270   7.290710  10.913189
    25  C    9.214963  10.933270  11.928641   8.066763  11.576019
    26  C   10.063737  11.563664  12.673023   9.008425  12.449925
    27  C    9.251401  11.112923  12.048858   8.155475  11.551349
    28  C   10.882819  12.331182  13.489109   9.936293  13.249573
    29  C   10.117962  11.895382  12.888166   9.150346  12.390027
    30  C   10.900010  12.481683  13.583759   9.992177  13.213741
    31  H    1.133891   2.902646   3.370747   2.226093   2.718967
    32  H    3.391671   1.134804   2.172498   4.513748   3.461637
    33  H    3.326633   2.180518   1.121676   4.372891   2.162401
    34  H    3.862374   2.176471   1.119751   5.274696   2.167458
    35  H    2.177204   4.657899   4.869657   1.126442   4.011608
    36  H    2.193088   4.110774   4.236337   1.129482   3.783540
    37  H    2.698078   2.855136   2.186241   4.084922   1.123180
    38  H    3.303344   3.501808   2.193066   4.334412   1.123883
    39  H    3.683427   2.188842   3.490224   4.958535   4.174462
    40  H    4.252378   2.165360   2.734841   5.736825   3.652730
    41  H    3.098582   2.196315   2.776625   4.597262   2.919935
    42  H    4.013720   6.252994   6.797175   2.606981   6.180806
    43  H    4.939582   4.633537   6.008655   4.936303   6.704284
    44  H    7.485702   8.896006   9.946764   6.355427   9.853117
    45  H    9.357765  11.028703  11.942766   8.044889  11.684884
    46  H    8.546880  10.508151  11.286515   7.181142  10.814457
    47  H    8.760045  10.782345  11.605708   7.612466  10.994806
    48  H   11.641730  12.940427  14.162244  10.751253  14.009346
    49  H   10.352410  12.202363  13.139122   9.440664  12.542661
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494336   0.000000
    18  C    3.324549   4.577163   0.000000
    19  C    3.755004   2.401276   6.364929   0.000000
    20  C    2.511979   1.380852   5.564993   2.769192   0.000000
    21  C    4.325131   2.832795   7.154857   1.381052   2.473607
    22  C    3.905051   2.523976   6.881709   2.459143   1.499283
    23  C    5.800966   4.312202   8.531761   2.426899   3.887582
    24  C    8.093188   6.603421  10.867914   4.877724   5.892517
    25  C    8.733242   7.279800  11.264464   5.664892   6.514303
    26  C    9.294459   7.892773  11.829048   6.605724   6.939301
    27  C    9.087310   7.667450  11.334012   5.881128   7.085140
    28  C   10.147630   8.804406  12.442301   7.598081   7.859740
    29  C    9.945782   8.589824  11.959433   6.958397   7.979234
    30  C   10.445484   9.117822  12.498809   7.744595   8.332430
    31  H    3.056044   3.358136   3.131750   3.988919   4.610182
    32  H    2.543894   4.030415   2.161882   6.142752   4.964756
    33  H    3.880136   5.065526   3.449708   6.573120   6.277689
    34  H    4.584507   5.890122   2.591827   7.470999   7.086824
    35  H    3.884271   3.369998   5.371811   2.578784   4.508317
    36  H    3.218392   2.948623   5.266462   2.960821   4.141352
    37  H    4.595026   5.438823   2.973900   6.323465   6.760777
    38  H    5.156266   5.985449   4.227958   6.764164   7.353914
    39  H    3.129650   4.286139   1.116979   6.198044   5.053274
    40  H    4.239027   5.585002   1.116521   7.450495   6.528487
    41  H    3.840343   4.869119   1.116322   6.300742   5.939652
    42  H    4.612751   3.392364   6.935849   1.114088   3.882315
    43  H    2.544200   2.544380   5.137787   4.630254   1.939109
    44  H    6.512096   5.077853   9.432008   3.995559   4.112144
    45  H    8.700973   7.226216  11.626214   5.654509   6.409666
    46  H    8.371478   6.881210  11.076731   4.868440   6.372109
    47  H    8.866036   7.451016  11.049016   5.445139   7.053568
    48  H   10.732594   9.438782  13.012953   8.429179   8.399514
    49  H   10.400668   9.090403  12.188465   7.393486   8.606972
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449573   0.000000
    23  C    1.486116   2.589461   0.000000
    24  C    3.808793   4.408200   2.453313   0.000000
    25  C    4.586491   5.055527   3.331814   1.503210   0.000000
    26  C    5.390413   5.511038   4.347013   2.532501   1.410503
    27  C    5.035212   5.718048   3.775125   2.515582   1.396508
    28  C    6.439041   6.514088   5.465832   3.826168   2.447873
    29  C    6.129210   6.680462   5.004924   3.801794   2.428215
    30  C    6.752522   7.033073   5.729983   4.308603   2.805526
    31  H    5.110588   5.454961   6.261949   8.672847   9.143548
    32  H    6.852342   6.416936   8.317873  10.633657  11.263413
    33  H    7.595914   7.549386   8.943781  11.350664  12.148998
    34  H    8.492429   8.407208   9.851028  12.282523  12.907596
    35  H    3.953988   4.832891   4.807636   7.190977   7.910047
    36  H    4.177862   4.738244   5.253617   7.626646   8.566880
    37  H    7.517751   7.799343   8.686810  11.122033  11.653650
    38  H    8.029447   8.380555   9.175154  11.613221  12.344554
    39  H    6.800042   6.364770   8.179107  10.418373  10.723541
    40  H    8.230259   7.895211   9.624257  11.953433  12.349916
    41  H    7.196748   7.118148   8.481365  10.832989  11.171827
    42  H    2.161663   3.470197   2.602049   4.924851   5.732420
    43  H    4.400254   3.224087   5.769196   7.577015   8.108006
    44  H    2.644929   2.626799   2.057473   2.086688   2.826440
    45  H    4.523687   4.927767   3.297891   1.130180   2.148784
    46  H    4.055039   4.953442   2.581584   1.129411   2.154650
    47  H    4.816370   5.746112   3.511671   2.710387   2.159222
    48  H    7.213236   7.106424   6.345639   4.710043   3.444824
    49  H    6.727287   7.385771   5.640858   4.685699   3.427296
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418709   0.000000
    28  C    1.405064   2.806824   0.000000
    29  C    2.801363   1.390585   2.443075   0.000000
    30  C    2.419120   2.416004   1.403926   1.407457   0.000000
    31  H    9.986991   9.037716  10.682441   9.781967  10.579324
    32  H   11.799075  11.569099  12.599746  12.372469  12.866118
    33  H   12.899475  12.363758  13.804638  13.289251  13.981274
    34  H   13.619030  12.998933  14.384324  13.782861  14.455616
    35  H    8.966935   7.826270   9.847349   8.798899   9.761785
    36  H    9.524641   8.758474  10.553472   9.847945  10.691995
    37  H   12.518025  11.519620  13.215831  12.255148  13.084485
    38  H   13.280045  12.301670  14.119471  13.183304  14.065995
    39  H   11.180922  10.833655  11.735060  11.393496  11.831821
    40  H   12.880639  12.432709  13.477988  13.038031  13.548170
    41  H   11.816930  11.106241  12.380725  11.689314  12.313873
    42  H    6.844343   5.763057   7.823108   6.874480   7.826035
    43  H    8.302195   8.753592   9.121354   9.528397   9.697719
    44  H    3.208667   3.901577   4.460465   4.975177   5.200139
    45  H    2.683330   3.355163   4.049397   4.515248   4.785654
    46  H    3.415777   2.625914   4.572561   3.997473   4.790420
    47  H    3.416908   1.103754   3.910500   2.162889   3.418791
    48  H    2.178994   3.906066   1.099247   3.441580   2.180050
    49  H    3.900897   2.170888   3.434838   1.099584   2.173353
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.923965   0.000000
    33  H    4.089789   2.375068   0.000000
    34  H    4.166035   2.615087   1.814374   0.000000
    35  H    2.424011   5.464694   5.129922   5.880348   0.000000
    36  H    3.125328   4.635997   4.114597   5.348083   1.831366
    37  H    2.535930   3.919061   3.107188   2.481984   4.255855
    38  H    3.686273   4.308173   2.455326   2.602503   4.557955
    39  H    3.459541   2.512524   4.314525   3.655015   5.639866
    40  H    4.157270   2.457145   3.617495   2.352959   6.385223
    41  H    2.629932   3.111565   3.855441   2.862359   5.020055
    42  H    4.206457   6.839568   6.955472   7.849290   2.285372
    43  H    5.344080   4.248033   6.083481   6.742253   5.896553
    44  H    7.673588   9.034102  10.021992  10.947241   6.559770
    45  H    9.544624  11.228267  11.963602  12.988648   8.029372
    46  H    8.643220  10.881343  11.376531  12.338472   6.935757
    47  H    8.543976  11.314686  11.916874  12.570021   7.164894
    48  H   11.447566  13.142156  14.475627  15.032158  10.733430
    49  H    9.922167  12.761475  13.601552  14.003369   8.980155
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.461729   0.000000
    38  H    4.238407   1.839490   0.000000
    39  H    5.599913   3.938119   5.246420   0.000000
    40  H    6.172931   3.419887   4.516191   1.812636   0.000000
    41  H    5.257638   2.334339   3.938690   1.816899   1.815677
    42  H    3.070065   6.429517   6.781503   6.887955   8.021557
    43  H    5.249814   7.049948   7.667116   4.472287   5.878636
    44  H    6.698168  10.114446  10.646840   8.894287  10.470789
    45  H    8.272128  11.964708  12.367912  11.161243  12.691387
    46  H    7.472628  11.026854  11.434797  10.725980  12.177431
    47  H    8.196393  10.964446  11.681320  10.647030  12.160228
    48  H   11.366343  13.975134  14.912546  12.242826  14.016428
    49  H   10.190605  12.329061  13.311977  11.661319  13.262707
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.724787   0.000000
    43  H    5.825133   5.726148   0.000000
    44  H    9.565060   4.508229   5.622585   0.000000
    45  H   11.668300   5.766048   7.973865   2.400755   0.000000
    46  H   10.959816   4.661916   8.172817   2.981583   1.834747
    47  H   10.750721   5.137216   8.837017   4.196393   3.678490
    48  H   13.008257   8.742081   9.486982   5.099073   4.764945
    49  H   11.822882   7.197615  10.181869   5.895208   5.469344
                   46         47         48         49
    46  H    0.000000
    47  H    2.384723   0.000000
    48  H    5.539864   5.009723   0.000000
    49  H    4.694801   2.503855   4.343977   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.596838    1.819869   -0.815345
      2          9           0        7.341545   -0.617856    2.883039
      3          8           0       -5.264983   -2.029938   -0.374992
      4          8           0       -3.920621    2.346646    0.241487
      5          8           0       -1.282299    3.005222    0.010191
      6          8           0        1.123090    2.175414   -0.602352
      7          8           0        1.825250   -1.946092   -1.349293
      8          7           0       -4.531612    0.148917    0.347590
      9          7           0       -1.942225   -0.566991   -0.652813
     10          7           0        2.797131    0.117301   -1.579835
     11          6           0       -4.197369   -1.252934    0.185271
     12          6           0       -5.842090    0.484693    0.893369
     13          6           0       -6.941385   -0.426345    0.325510
     14          6           0       -3.039146   -1.491079   -0.825260
     15          6           0       -6.502919   -1.876233    0.313166
     16          6           0       -3.603240    1.144010    0.098409
     17          6           0       -2.212866    0.770393   -0.301981
     18          6           0       -5.876665    0.450252    2.422814
     19          6           0       -0.670556   -0.947846   -0.961571
     20          6           0       -1.184047    1.691412   -0.298950
     21          6           0        0.407453   -0.084614   -0.955908
     22          6           0        0.229204    1.316773   -0.630941
     23          6           0        1.721528   -0.695952   -1.284559
     24          6           0        4.112913   -0.433234   -1.765186
     25          6           0        4.957035   -0.470426   -0.521918
     26          6           0        5.676825    0.669093   -0.106086
     27          6           0        5.045764   -1.640834    0.234725
     28          6           0        6.487370    0.628553    1.040900
     29          6           0        5.840387   -1.703603    1.374181
     30          6           0        6.564014   -0.565190    1.775823
     31          1           0       -3.940032   -1.686224    1.201020
     32          1           0       -6.069945    1.548546    0.570755
     33          1           0       -7.184798   -0.103692   -0.720818
     34          1           0       -7.865686   -0.314768    0.947652
     35          1           0       -2.674077   -2.546582   -0.678599
     36          1           0       -3.451966   -1.395974   -1.872288
     37          1           0       -6.401358   -2.276355    1.357734
     38          1           0       -7.214014   -2.517978   -0.274728
     39          1           0       -5.096896    1.127254    2.848575
     40          1           0       -6.878383    0.802526    2.767899
     41          1           0       -5.706554   -0.583813    2.807454
     42          1           0       -0.517376   -2.020329   -1.221393
     43          1           0       -2.203042    3.266144    0.192995
     44          1           0        2.746623    1.086946   -1.344982
     45          1           0        4.636249    0.206711   -2.535833
     46          1           0        4.014054   -1.481121   -2.174733
     47          1           0        4.465666   -2.525845   -0.079142
     48          1           0        7.048565    1.518900    1.358214
     49          1           0        5.907696   -2.628403    1.965197
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3594559      0.0556419      0.0539261
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1597.0071773736 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330089185263     A.U. after   13 cycles
             Convg  =    0.4124D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000036832    0.000092561    0.000056400
      2        9          -0.000043825    0.000040421   -0.000044059
      3        8          -0.000196379    0.000071418    0.000217531
      4        8           0.000246810   -0.000382589    0.000195903
      5        8          -0.000063767    0.000277577    0.000046425
      6        8           0.001536251   -0.000716054   -0.000287374
      7        8           0.000152797   -0.000255605    0.000117125
      8        7           0.000245995    0.000072009   -0.000407204
      9        7           0.000063358   -0.000272183   -0.000220787
     10        7           0.000337891   -0.000046520   -0.000664412
     11        6          -0.000196782   -0.000440877   -0.000176408
     12        6          -0.000002148   -0.000024616    0.000119781
     13        6           0.000518011    0.000082776    0.000325679
     14        6          -0.000108789   -0.000127237    0.000199190
     15        6           0.000486942   -0.000356346   -0.000349799
     16        6          -0.000653839    0.000393253   -0.000082124
     17        6          -0.000317405    0.000359888    0.000276261
     18        6          -0.000197221   -0.000082089   -0.000029837
     19        6           0.000877730   -0.000555401   -0.000085102
     20        6           0.000383549   -0.000152259   -0.000059175
     21        6          -0.000389012    0.000459832    0.000415912
     22        6          -0.001249545    0.000631643    0.000019911
     23        6          -0.001045639    0.000595108   -0.000237912
     24        6           0.000418675    0.000023520    0.000448367
     25        6           0.000109189   -0.000385169   -0.000158979
     26        6          -0.000110496    0.000006441   -0.000086291
     27        6          -0.000024908    0.000082552   -0.000050103
     28        6          -0.000112470    0.000229449    0.000014012
     29        6           0.000289221   -0.000373403    0.000122876
     30        6          -0.000107416    0.000125771   -0.000041471
     31        1           0.000255239    0.000037648    0.000283947
     32        1           0.000057622    0.000000601   -0.000056614
     33        1          -0.000110698    0.000093247   -0.000306444
     34        1          -0.000259617    0.000030628    0.000215320
     35        1          -0.000022958    0.000275259    0.000090660
     36        1          -0.000102744    0.000022330   -0.000212478
     37        1          -0.000027184    0.000004436    0.000249739
     38        1          -0.000413776    0.000317821   -0.000219725
     39        1           0.000225298   -0.000234214   -0.000029097
     40        1          -0.000106712   -0.000054865   -0.000074695
     41        1          -0.000003127    0.000334173    0.000050179
     42        1           0.000125334    0.000380359    0.000023135
     43        1          -0.000100971   -0.000320070    0.000007895
     44        1          -0.000318476   -0.000555137    0.000404213
     45        1          -0.000019821   -0.000053633   -0.000244836
     46        1          -0.000040094    0.000162507   -0.000022379
     47        1          -0.000088460    0.000185761    0.000014249
     48        1           0.000123022   -0.000173073    0.000023417
     49        1           0.000018177    0.000172349    0.000209179
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001536251 RMS     0.000319470

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001556958 RMS     0.000167275
 Search for a local minimum.
 Step number   9 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9
 DE= -7.79D-05 DEPred=-6.88D-05 R= 1.13D+00
 SS=  1.41D+00  RLast= 6.81D-02 DXNew= 1.8175D+00 2.0429D-01
 Trust test= 1.13D+00 RLast= 6.81D-02 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00180   0.00326   0.00590   0.00753   0.00858
     Eigenvalues ---    0.00991   0.01041   0.01106   0.01158   0.01231
     Eigenvalues ---    0.01382   0.01452   0.01572   0.01584   0.01627
     Eigenvalues ---    0.01648   0.01738   0.01907   0.01987   0.02038
     Eigenvalues ---    0.02146   0.02155   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02158   0.02261   0.02424
     Eigenvalues ---    0.03209   0.03726   0.03938   0.04049   0.04572
     Eigenvalues ---    0.04684   0.04773   0.04932   0.04964   0.05012
     Eigenvalues ---    0.05279   0.05510   0.05544   0.05768   0.05774
     Eigenvalues ---    0.06044   0.06121   0.06581   0.06662   0.07860
     Eigenvalues ---    0.08141   0.08622   0.09463   0.10285   0.10329
     Eigenvalues ---    0.11661   0.12125   0.13465   0.15032   0.15386
     Eigenvalues ---    0.15631   0.15782   0.15978   0.15992   0.16000
     Eigenvalues ---    0.16001   0.16008   0.16078   0.17140   0.17477
     Eigenvalues ---    0.19660   0.20456   0.21640   0.22265   0.22374
     Eigenvalues ---    0.22534   0.23498   0.23556   0.24224   0.24630
     Eigenvalues ---    0.24798   0.24926   0.24967   0.24982   0.25000
     Eigenvalues ---    0.25002   0.25067   0.25320   0.25444   0.28134
     Eigenvalues ---    0.28670   0.29266   0.29838   0.30850   0.31634
     Eigenvalues ---    0.32265   0.33230   0.33627   0.33847   0.33897
     Eigenvalues ---    0.33919   0.33956   0.34017   0.34072   0.34130
     Eigenvalues ---    0.34200   0.34214   0.34241   0.34260   0.34349
     Eigenvalues ---    0.34608   0.35183   0.35244   0.35284   0.35321
     Eigenvalues ---    0.36221   0.37343   0.38933   0.39066   0.40410
     Eigenvalues ---    0.41855   0.42457   0.42501   0.42765   0.44698
     Eigenvalues ---    0.45310   0.46450   0.46468   0.46624   0.47455
     Eigenvalues ---    0.48429   0.50795   0.53109   0.53907   0.57098
     Eigenvalues ---    0.57289   0.66746   0.76098   0.89982   0.92476
     Eigenvalues ---    1.006921000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-1.46312444D-05.
 DIIS coeffs:      1.24848     -0.17167     -0.13366     -0.02453      0.08137
 Iteration  1 RMS(Cart)=  0.02379256 RMS(Int)=  0.00010255
 Iteration  2 RMS(Cart)=  0.00020831 RMS(Int)=  0.00001828
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001828
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55898   0.00010   0.00034   0.00000   0.00034   2.55932
    R2        2.55865   0.00007   0.00039   0.00000   0.00039   2.55904
    R3        2.71058  -0.00011   0.00001   0.00047   0.00048   2.71106
    R4        2.69223   0.00023   0.00025   0.00064   0.00090   2.69312
    R5        2.36596  -0.00028   0.00001   0.00000   0.00001   2.36597
    R6        3.68274  -0.00001  -0.00176  -0.00243  -0.00419   3.67855
    R7        2.55730  -0.00005  -0.00037   0.00011  -0.00026   2.55703
    R8        1.84117  -0.00020   0.00024   0.00027   0.00050   1.84167
    R9        2.34289  -0.00156  -0.00014  -0.00118  -0.00134   2.34155
   R10        3.95135   0.00038   0.00296   0.00287   0.00578   3.95712
   R11        2.37369   0.00022   0.00034   0.00003   0.00038   2.37407
   R12        2.74059   0.00010   0.00052   0.00068   0.00120   2.74180
   R13        2.75665  -0.00001  -0.00067   0.00094   0.00026   2.75692
   R14        2.61451   0.00028  -0.00032   0.00049   0.00017   2.61468
   R15        2.72993  -0.00023  -0.00045  -0.00020  -0.00065   2.72928
   R16        2.66238   0.00002   0.00028  -0.00047  -0.00021   2.66218
   R17        2.57553  -0.00039   0.00011  -0.00012  -0.00002   2.57551
   R18        2.60857  -0.00070  -0.00012  -0.00121  -0.00131   2.60726
   R19        2.71801  -0.00038  -0.00089  -0.00059  -0.00148   2.71653
   R20        1.88776  -0.00033  -0.00012  -0.00042  -0.00057   1.88719
   R21        2.93934  -0.00003  -0.00035   0.00032  -0.00003   2.93931
   R22        2.14274  -0.00034   0.00002  -0.00055  -0.00053   2.14221
   R23        2.90361  -0.00002  -0.00023   0.00033   0.00010   2.90370
   R24        2.89170   0.00007  -0.00040   0.00071   0.00031   2.89202
   R25        2.14447  -0.00001   0.00000   0.00021   0.00021   2.14468
   R26        2.86253   0.00020   0.00003   0.00067   0.00070   2.86323
   R27        2.11966  -0.00032  -0.00002  -0.00040  -0.00042   2.11924
   R28        2.11602  -0.00032  -0.00039  -0.00067  -0.00106   2.11496
   R29        2.12867  -0.00027  -0.00024  -0.00026  -0.00050   2.12817
   R30        2.13441  -0.00024   0.00003  -0.00010  -0.00007   2.13434
   R31        2.12250  -0.00024  -0.00012  -0.00033  -0.00046   2.12204
   R32        2.12383  -0.00056  -0.00030  -0.00111  -0.00141   2.12242
   R33        2.82389  -0.00010   0.00005  -0.00011  -0.00007   2.82382
   R34        2.60943  -0.00035  -0.00003  -0.00026  -0.00030   2.60914
   R35        2.11079  -0.00031  -0.00034  -0.00060  -0.00094   2.10985
   R36        2.10992  -0.00010  -0.00015  -0.00002  -0.00017   2.10974
   R37        2.10954  -0.00030  -0.00030  -0.00046  -0.00076   2.10878
   R38        2.60981   0.00069   0.00043   0.00062   0.00106   2.61087
   R39        2.10532  -0.00039  -0.00012  -0.00082  -0.00094   2.10438
   R40        2.83324  -0.00002   0.00011  -0.00092  -0.00080   2.83244
   R41        2.73930  -0.00025   0.00085  -0.00039   0.00051   2.73981
   R42        2.80835   0.00010   0.00146   0.00027   0.00178   2.81013
   R43        2.84066  -0.00006   0.00010  -0.00005   0.00005   2.84071
   R44        2.13573  -0.00021   0.00006  -0.00023  -0.00018   2.13555
   R45        2.13428  -0.00017   0.00005  -0.00004   0.00001   2.13429
   R46        2.66546   0.00019   0.00076  -0.00003   0.00073   2.66620
   R47        2.63902  -0.00032   0.00044  -0.00078  -0.00034   2.63868
   R48        2.65519  -0.00004   0.00065  -0.00024   0.00041   2.65560
   R49        2.62782  -0.00028   0.00043  -0.00088  -0.00044   2.62738
   R50        2.08579  -0.00020   0.00005  -0.00046  -0.00041   2.08538
   R51        2.65304   0.00000   0.00058  -0.00035   0.00023   2.65326
   R52        2.07728  -0.00021  -0.00002  -0.00041  -0.00043   2.07685
   R53        2.65971   0.00024   0.00057   0.00021   0.00078   2.66049
   R54        2.07791  -0.00027  -0.00003  -0.00056  -0.00059   2.07733
    A1        1.98192  -0.00004  -0.00038  -0.00035  -0.00073   1.98118
    A2        1.95139  -0.00049  -0.00126  -0.00245  -0.00370   1.94768
    A3        2.06169   0.00005  -0.00016  -0.00131  -0.00146   2.06023
    A4        2.11814  -0.00005  -0.00026   0.00171   0.00148   2.11962
    A5        2.09976   0.00000   0.00029   0.00094   0.00123   2.10099
    A6        2.08413   0.00019  -0.00034   0.00024  -0.00009   2.08403
    A7        2.09750  -0.00014  -0.00012  -0.00066  -0.00080   2.09670
    A8        2.09545  -0.00006   0.00032  -0.00073  -0.00043   2.09502
    A9        2.11167  -0.00010   0.00040   0.00069   0.00112   2.11278
   A10        2.07393   0.00012   0.00022   0.00058   0.00089   2.07482
   A11        2.03542   0.00003   0.00157   0.00144   0.00304   2.03846
   A12        1.97773  -0.00001  -0.00032  -0.00123  -0.00156   1.97618
   A13        1.79008   0.00007   0.00054  -0.00037   0.00016   1.79024
   A14        1.88791  -0.00003  -0.00008  -0.00038  -0.00047   1.88744
   A15        1.97396  -0.00008  -0.00020   0.00215   0.00197   1.97592
   A16        1.89802  -0.00003  -0.00003  -0.00135  -0.00139   1.89663
   A17        1.93316   0.00010   0.00011   0.00123   0.00135   1.93451
   A18        1.94762   0.00006  -0.00025   0.00012  -0.00013   1.94749
   A19        1.97041  -0.00013   0.00020  -0.00088  -0.00068   1.96973
   A20        1.86482   0.00005  -0.00064   0.00151   0.00088   1.86569
   A21        1.91758   0.00007   0.00028  -0.00001   0.00027   1.91786
   A22        1.88297  -0.00007   0.00031  -0.00064  -0.00033   1.88265
   A23        1.87623   0.00001   0.00009  -0.00007   0.00002   1.87625
   A24        1.94275  -0.00011  -0.00044  -0.00116  -0.00159   1.94116
   A25        1.90652  -0.00004  -0.00022  -0.00035  -0.00058   1.90594
   A26        1.90302  -0.00002   0.00005  -0.00004   0.00001   1.90303
   A27        1.90767   0.00013  -0.00014   0.00059   0.00045   1.90813
   A28        1.91648   0.00007   0.00071   0.00107   0.00178   1.91825
   A29        1.88651  -0.00003   0.00005  -0.00009  -0.00005   1.88646
   A30        1.97134   0.00006  -0.00011   0.00189   0.00181   1.97315
   A31        1.91534  -0.00005  -0.00010  -0.00103  -0.00114   1.91419
   A32        1.91168  -0.00006   0.00024  -0.00025  -0.00002   1.91166
   A33        1.87570   0.00002   0.00008   0.00030   0.00036   1.87607
   A34        1.89357   0.00002  -0.00012  -0.00047  -0.00060   1.89298
   A35        1.89446   0.00001   0.00001  -0.00050  -0.00048   1.89399
   A36        1.93769   0.00002  -0.00072  -0.00066  -0.00138   1.93631
   A37        1.90945  -0.00004  -0.00018   0.00003  -0.00016   1.90929
   A38        1.80854  -0.00007  -0.00003  -0.00027  -0.00030   1.80824
   A39        1.93861   0.00006   0.00013   0.00053   0.00066   1.93926
   A40        1.94729   0.00005   0.00080   0.00063   0.00143   1.94872
   A41        1.91801  -0.00003  -0.00003  -0.00032  -0.00035   1.91766
   A42        2.09462  -0.00034  -0.00018  -0.00002  -0.00023   2.09439
   A43        2.10208   0.00026   0.00021  -0.00009   0.00010   2.10219
   A44        2.08606   0.00008  -0.00007   0.00047   0.00039   2.08645
   A45        2.07463  -0.00018  -0.00017  -0.00050  -0.00067   2.07397
   A46        2.08354   0.00010   0.00017   0.00078   0.00094   2.08448
   A47        2.12454   0.00008  -0.00002  -0.00033  -0.00036   2.12418
   A48        1.93004   0.00008   0.00008   0.00093   0.00101   1.93105
   A49        1.89873   0.00010  -0.00013   0.00026   0.00013   1.89885
   A50        1.94098   0.00016   0.00019   0.00067   0.00086   1.94185
   A51        1.89366  -0.00008   0.00004  -0.00038  -0.00034   1.89332
   A52        1.90046  -0.00015  -0.00020  -0.00114  -0.00134   1.89912
   A53        1.89915  -0.00011   0.00001  -0.00038  -0.00037   1.89878
   A54        2.15642   0.00003  -0.00045   0.00019  -0.00023   2.15619
   A55        2.03771  -0.00008  -0.00023  -0.00073  -0.00097   2.03673
   A56        2.08903   0.00005   0.00068   0.00054   0.00120   2.09023
   A57        2.20676  -0.00004  -0.00031  -0.00064  -0.00095   2.20581
   A58        1.94080  -0.00001   0.00045   0.00080   0.00124   1.94203
   A59        2.13549   0.00005  -0.00013  -0.00016  -0.00027   2.13522
   A60        2.10507  -0.00018   0.00012  -0.00015  -0.00007   2.10500
   A61        2.01770   0.00022   0.00054   0.00005   0.00050   2.01820
   A62        2.16036  -0.00003  -0.00068   0.00011  -0.00044   2.15992
   A63        2.09608  -0.00023   0.00049  -0.00027   0.00013   2.09620
   A64        2.19697   0.00018  -0.00043   0.00017  -0.00023   2.19674
   A65        1.99010   0.00005   0.00001   0.00012   0.00011   1.99021
   A66        2.10712   0.00018  -0.00022   0.00081   0.00054   2.10766
   A67        2.08728  -0.00011   0.00021  -0.00092  -0.00075   2.08653
   A68        2.08742  -0.00009  -0.00023   0.00018   0.00010   2.08752
   A69        2.00050  -0.00003   0.00011  -0.00017  -0.00006   2.00044
   A70        1.86999   0.00013   0.00039   0.00107   0.00146   1.87145
   A71        1.89842  -0.00001  -0.00023   0.00037   0.00015   1.89856
   A72        1.89436  -0.00010  -0.00021  -0.00030  -0.00050   1.89386
   A73        1.90298  -0.00001  -0.00015  -0.00069  -0.00084   1.90214
   A74        1.89508   0.00001   0.00009  -0.00027  -0.00018   1.89490
   A75        2.10645   0.00004   0.00005   0.00065   0.00069   2.10714
   A76        2.09964  -0.00006   0.00004  -0.00056  -0.00052   2.09911
   A77        2.07708   0.00001  -0.00009  -0.00008  -0.00017   2.07691
   A78        2.09670   0.00006   0.00015   0.00037   0.00052   2.09722
   A79        2.07848  -0.00006  -0.00007  -0.00047  -0.00054   2.07794
   A80        2.10800   0.00001  -0.00008   0.00010   0.00002   2.10802
   A81        2.11543   0.00006   0.00014   0.00019   0.00033   2.11576
   A82        2.07663  -0.00007  -0.00002  -0.00017  -0.00019   2.07644
   A83        2.09110   0.00001  -0.00013  -0.00001  -0.00014   2.09096
   A84        2.07528  -0.00006   0.00010  -0.00016  -0.00005   2.07522
   A85        2.10225   0.00002  -0.00007  -0.00005  -0.00013   2.10212
   A86        2.10566   0.00004  -0.00003   0.00021   0.00018   2.10584
   A87        2.08417   0.00006   0.00005   0.00008   0.00013   2.08429
   A88        2.10990  -0.00005  -0.00002  -0.00014  -0.00016   2.10974
   A89        2.08912  -0.00001  -0.00003   0.00006   0.00003   2.08915
   A90        2.08575   0.00000   0.00004  -0.00007  -0.00002   2.08573
   A91        2.09110   0.00008   0.00007   0.00019   0.00026   2.09137
   A92        2.10633  -0.00007  -0.00012  -0.00012  -0.00024   2.10609
    D1       -0.90981   0.00001  -0.00060  -0.00314  -0.00374  -0.91355
    D2       -3.04363   0.00007  -0.00054  -0.00484  -0.00539  -3.04903
    D3        1.19595  -0.00006  -0.00090  -0.00589  -0.00680   1.18915
    D4        1.01758   0.00007   0.00135   0.00231   0.00366   1.02124
    D5       -1.12814   0.00001   0.00179   0.00207   0.00386  -1.12427
    D6        3.11013   0.00010   0.00192   0.00256   0.00449   3.11462
    D7       -0.05733   0.00000   0.00076  -0.00321  -0.00245  -0.05978
    D8        3.10198   0.00000  -0.00003  -0.00316  -0.00319   3.09880
    D9        0.76470  -0.00001   0.00045   0.00343   0.00388   0.76858
   D10        2.79261   0.00002   0.00079   0.00358   0.00437   2.79697
   D11       -1.33532   0.00006   0.00078   0.00565   0.00643  -1.32889
   D12       -2.46763   0.00005   0.00096   0.02040   0.02134  -2.44629
   D13       -0.43973   0.00007   0.00130   0.02055   0.02183  -0.41790
   D14        1.71553   0.00012   0.00129   0.02262   0.02389   1.73942
   D15       -0.70777  -0.00001  -0.00102  -0.00346  -0.00448  -0.71225
   D16        1.46215   0.00003  -0.00069  -0.00406  -0.00474   1.45741
   D17       -2.76214   0.00001  -0.00088  -0.00368  -0.00455  -2.76669
   D18        2.52357  -0.00007  -0.00145  -0.02029  -0.02176   2.50181
   D19       -1.58969  -0.00002  -0.00112  -0.02089  -0.02203  -1.61172
   D20        0.46921  -0.00005  -0.00131  -0.02051  -0.02183   0.44738
   D21        3.13653  -0.00022  -0.00196  -0.02726  -0.02922   3.10731
   D22       -0.03645  -0.00002  -0.00269  -0.01438  -0.01706  -0.05351
   D23       -0.09776  -0.00016  -0.00144  -0.01004  -0.01149  -0.10926
   D24        3.01244   0.00004  -0.00217   0.00285   0.00067   3.01311
   D25       -0.64369  -0.00007  -0.00129  -0.00245  -0.00375  -0.64743
   D26       -2.73614  -0.00011  -0.00124  -0.00335  -0.00460  -2.74074
   D27        1.46893  -0.00005  -0.00134  -0.00197  -0.00331   1.46562
   D28        2.61635   0.00001  -0.00024   0.00871   0.00846   2.62481
   D29        0.52390  -0.00002  -0.00019   0.00781   0.00761   0.53150
   D30       -1.55421   0.00004  -0.00030   0.00919   0.00890  -1.54532
   D31        0.17160   0.00006  -0.00012   0.00889   0.00876   0.18036
   D32       -3.00242   0.00007  -0.00085   0.00689   0.00604  -2.99638
   D33       -3.08829  -0.00004  -0.00120  -0.00225  -0.00346  -3.09175
   D34        0.02087  -0.00002  -0.00193  -0.00425  -0.00618   0.01469
   D35        3.02089  -0.00004   0.00044  -0.00627  -0.00583   3.01506
   D36       -0.12922  -0.00002  -0.00050  -0.00610  -0.00661  -0.13583
   D37       -0.00149   0.00004   0.00153   0.00490   0.00643   0.00494
   D38        3.13159   0.00005   0.00058   0.00507   0.00565   3.13724
   D39       -0.17037  -0.00005   0.00231   0.00781   0.01010  -0.16027
   D40        3.02757   0.00025   0.00590   0.00634   0.01223   3.03979
   D41       -2.92801  -0.00021  -0.00531  -0.00056  -0.00586  -2.93387
   D42        0.26993   0.00008  -0.00173  -0.00203  -0.00373   0.26619
   D43       -1.61131  -0.00007  -0.00116  -0.01025  -0.01142  -1.62273
   D44        2.56897  -0.00002  -0.00125  -0.01052  -0.01179   2.55718
   D45        0.52355  -0.00010  -0.00145  -0.01097  -0.01244   0.51111
   D46        1.15442   0.00012   0.00599  -0.00223   0.00378   1.15819
   D47       -0.94849   0.00016   0.00590  -0.00250   0.00341  -0.94508
   D48       -2.99391   0.00008   0.00570  -0.00296   0.00276  -2.99116
   D49        2.90371  -0.00007   0.00067  -0.01278  -0.01210   2.89160
   D50       -1.26441  -0.00009   0.00052  -0.01269  -0.01216  -1.27657
   D51        0.78084  -0.00005   0.00052  -0.01337  -0.01284   0.76799
   D52        0.76732  -0.00006   0.00083  -0.01220  -0.01137   0.75595
   D53        2.88239  -0.00007   0.00068  -0.01211  -0.01143   2.87096
   D54       -1.35555  -0.00003   0.00068  -0.01278  -0.01211  -1.36766
   D55       -1.36845  -0.00003   0.00092  -0.01290  -0.01198  -1.38043
   D56        0.74662  -0.00005   0.00077  -0.01281  -0.01204   0.73458
   D57        2.79187  -0.00001   0.00076  -0.01348  -0.01272   2.77914
   D58        0.77785   0.00000   0.00177   0.00229   0.00406   0.78191
   D59       -1.33034  -0.00006   0.00237   0.00252   0.00489  -1.32545
   D60        2.89473   0.00001   0.00241   0.00286   0.00527   2.90000
   D61       -1.42143   0.00007   0.00148   0.00336   0.00484  -1.41659
   D62        2.75356   0.00001   0.00208   0.00359   0.00567   2.75923
   D63        0.69544   0.00008   0.00212   0.00393   0.00605   0.70150
   D64        2.82126   0.00005   0.00105   0.00381   0.00485   2.82612
   D65        0.71307  -0.00001   0.00165   0.00404   0.00568   0.71875
   D66       -1.34505   0.00006   0.00169   0.00437   0.00606  -1.33898
   D67        0.97801  -0.00001   0.00144   0.00193   0.00336   0.98137
   D68        3.05604   0.00000   0.00145   0.00217   0.00363   3.05967
   D69       -1.13573   0.00002   0.00150   0.00229   0.00379  -1.13194
   D70       -3.11889   0.00002   0.00148   0.00142   0.00289  -3.11600
   D71       -1.04087   0.00004   0.00149   0.00167   0.00316  -1.03771
   D72        1.05055   0.00006   0.00154   0.00178   0.00332   1.05387
   D73       -1.07419  -0.00001   0.00205   0.00062   0.00266  -1.07152
   D74        1.00384   0.00000   0.00207   0.00087   0.00293   1.00677
   D75        3.09526   0.00002   0.00212   0.00098   0.00309   3.09835
   D76       -0.94473  -0.00003  -0.00186  -0.00134  -0.00320  -0.94793
   D77        1.18408  -0.00002  -0.00250  -0.00140  -0.00390   1.18018
   D78       -2.95254   0.00002  -0.00186  -0.00098  -0.00284  -2.95539
   D79        1.16279  -0.00006  -0.00251  -0.00212  -0.00463   1.15815
   D80       -2.99159  -0.00006  -0.00315  -0.00218  -0.00534  -2.99692
   D81       -0.84502  -0.00002  -0.00252  -0.00177  -0.00428  -0.84931
   D82       -3.05373   0.00002  -0.00211  -0.00125  -0.00336  -3.05709
   D83       -0.92492   0.00002  -0.00275  -0.00131  -0.00406  -0.92898
   D84        1.22165   0.00006  -0.00212  -0.00089  -0.00301   1.21864
   D85       -2.97344   0.00016   0.00137   0.01182   0.01319  -2.96025
   D86        0.20137   0.00014   0.00212   0.01384   0.01596   0.21733
   D87        0.19968  -0.00003   0.00210  -0.00113   0.00098   0.20066
   D88       -2.90869  -0.00005   0.00284   0.00090   0.00375  -2.90494
   D89        3.13930  -0.00002   0.00039   0.00013   0.00052   3.13982
   D90       -0.02185  -0.00002   0.00126   0.00009   0.00134  -0.02050
   D91       -0.03568  -0.00001  -0.00037  -0.00193  -0.00230  -0.03797
   D92        3.08636  -0.00001   0.00050  -0.00197  -0.00147   3.08489
   D93       -0.01712   0.00000  -0.00037  -0.00113  -0.00149  -0.01862
   D94        3.11325  -0.00001  -0.00160  -0.00041  -0.00200   3.11124
   D95        3.13323  -0.00002   0.00061  -0.00129  -0.00069   3.13254
   D96       -0.01959  -0.00002  -0.00062  -0.00057  -0.00120  -0.02078
   D97       -0.00430  -0.00002   0.00242   0.00061   0.00303  -0.00128
   D98        3.12872   0.00004   0.00060   0.00327   0.00388   3.13260
   D99       -3.12902  -0.00002   0.00167   0.00066   0.00233  -3.12669
   D100       0.00401   0.00004  -0.00014   0.00332   0.00318   0.00719
   D101      -3.13558   0.00003  -0.00225   0.00000  -0.00225  -3.13783
   D102       0.01516  -0.00003  -0.00032  -0.00284  -0.00316   0.01200
   D103       0.01819   0.00003  -0.00093  -0.00078  -0.00171   0.01648
   D104      -3.11425  -0.00003   0.00100  -0.00362  -0.00262  -3.11687
   D105      -0.18164   0.00008  -0.00178  -0.00329  -0.00507  -0.18672
   D106       2.90426  -0.00020  -0.00534  -0.00179  -0.00714   2.89712
   D107       2.94833   0.00008  -0.00304  -0.00255  -0.00560   2.94274
   D108      -0.24896  -0.00020  -0.00660  -0.00105  -0.00766  -0.25661
   D109      -1.45153  -0.00007   0.00019  -0.01109  -0.01089  -1.46242
   D110       1.69715  -0.00007   0.00002  -0.01099  -0.01097   1.68618
   D111       0.63784   0.00001   0.00062  -0.01005  -0.00942   0.62842
   D112      -2.49667   0.00001   0.00044  -0.00995  -0.00950  -2.50617
   D113       2.69928  -0.00004   0.00053  -0.01093  -0.01041   2.68887
   D114      -0.43523  -0.00003   0.00035  -0.01083  -0.01048  -0.44571
   D115       0.01837  -0.00001  -0.00086  -0.00113  -0.00200   0.01637
   D116      -3.11936   0.00000  -0.00074  -0.00093  -0.00167  -3.12104
   D117      -3.13022  -0.00001  -0.00069  -0.00123  -0.00192  -3.13214
   D118       0.01524  -0.00001  -0.00056  -0.00103  -0.00160   0.01364
   D119       3.12067  -0.00001   0.00062   0.00086   0.00149   3.12216
   D120      -0.02921   0.00000   0.00076   0.00165   0.00242  -0.02680
   D121      -0.01396   0.00000   0.00045   0.00096   0.00141  -0.01255
   D122       3.11935   0.00000   0.00059   0.00175   0.00234   3.12168
   D123       3.13796   0.00001   0.00035   0.00063   0.00098   3.13894
   D124       0.00033   0.00001   0.00028   0.00052   0.00080   0.00112
   D125      -0.00745   0.00001   0.00023   0.00043   0.00066  -0.00679
   D126       3.13810   0.00001   0.00016   0.00032   0.00048   3.13858
   D127       0.00491   0.00001   0.00000  -0.00028  -0.00028   0.00462
   D128      -3.13985   0.00001  -0.00039  -0.00012  -0.00050  -3.14036
   D129      -3.12833   0.00000  -0.00014  -0.00108  -0.00122  -3.12955
   D130       0.01010   0.00001  -0.00053  -0.00091  -0.00144   0.00866
   D131       3.14145   0.00000   0.00014   0.00022   0.00036  -3.14138
   D132      -0.00182   0.00000   0.00023   0.00025   0.00049  -0.00133
   D133      -0.00411   0.00000   0.00021   0.00033   0.00054  -0.00357
   D134       3.13581   0.00000   0.00030   0.00037   0.00067   3.13648
   D135      -3.14013  -0.00001  -0.00026  -0.00029  -0.00055  -3.14068
   D136       0.00314   0.00000  -0.00035  -0.00033  -0.00068   0.00246
   D137       0.00459  -0.00001   0.00013  -0.00046  -0.00033   0.00426
   D138      -3.13533  -0.00001   0.00004  -0.00050  -0.00046  -3.13579
         Item               Value     Threshold  Converged?
 Maximum Force            0.001557     0.000450     NO 
 RMS     Force            0.000167     0.000300     YES
 Maximum Displacement     0.099640     0.001800     NO 
 RMS     Displacement     0.023779     0.001200     NO 
 Predicted change in Energy=-2.973692D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.510232    1.624612    1.367443
      2          9           0       -7.346008    0.156007   -2.772596
      3          8           0        5.350810   -2.055352   -0.132596
      4          8           0        4.031562    2.340498    0.287667
      5          8           0        1.399032    2.945056    0.683204
      6          8           0       -1.008747    2.009034    1.108219
      7          8           0       -1.738782   -2.168080    0.887645
      8          7           0        4.617664    0.229004   -0.354487
      9          7           0        2.034019   -0.686926    0.483654
     10          7           0       -2.686716   -0.211814    1.615192
     11          6           0        4.281353   -1.174381   -0.504506
     12          6           0        5.925697    0.674642   -0.822288
     13          6           0        7.026503   -0.338670   -0.472312
     14          6           0        3.125578   -1.631189    0.430819
     15          6           0        6.585236   -1.755428   -0.778554
     16          6           0        3.700945    1.142647    0.134702
     17          6           0        2.311819    0.693853    0.453838
     18          6           0        5.950457    0.972490   -2.323211
     19          6           0        0.763326   -1.122303    0.714477
     20          6           0        1.291027    1.596264    0.677347
     21          6           0       -0.307915   -0.275009    0.922782
     22          6           0       -0.121711    1.162817    0.928105
     23          6           0       -1.624375   -0.938412    1.118142
     24          6           0       -4.002204   -0.785189    1.700109
     25          6           0       -4.878360   -0.521554    0.507391
     26          6           0       -5.607520    0.681553    0.400286
     27          6           0       -4.987920   -1.472287   -0.509386
     28          6           0       -6.445949    0.918619   -0.702280
     29          6           0       -5.810125   -1.258924   -1.610080
     30          6           0       -6.541876   -0.059882   -1.704618
     31          1           0        4.023103   -1.371548   -1.590556
     32          1           0        6.158198    1.643148   -0.278257
     33          1           0        7.272380   -0.254111    0.618585
     34          1           0        7.948748   -0.092081   -1.056475
     35          1           0        2.751632   -2.621980    0.047710
     36          1           0        3.544224   -1.782831    1.468790
     37          1           0        6.475608   -1.914737   -1.884715
     38          1           0        7.297126   -2.512462   -0.352477
     39          1           0        5.172136    1.728105   -2.587404
     40          1           0        6.951729    1.387305   -2.591157
     41          1           0        5.772370    0.047946   -2.922190
     42          1           0        0.605776   -2.224666    0.721852
     43          1           0        2.322216    3.231493    0.558825
     44          1           0       -2.628993    0.785162    1.619934
     45          1           0       -4.500035   -0.346592    2.614929
     46          1           0       -3.903861   -1.901040    1.844300
     47          1           0       -4.402749   -2.404894   -0.434462
     48          1           0       -7.013594    1.856592   -0.778675
     49          1           0       -5.893002   -2.011805   -2.406763
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760966   0.000000
     3  O   11.565227  13.155565   0.000000
     4  O    9.629343  11.982750   4.608745   0.000000
     5  O    7.067509   9.808011   6.425431   2.729863   0.000000
     6  O    4.525300   7.658675   7.648714   5.117411   2.618048
     7  O    5.370154   7.088000   7.163512   7.347389   6.002652
     8  N   10.367595  12.205819   2.409361   2.283480   4.337434
     9  N    7.939774   9.964868   3.640530   3.632339   3.692469
    10  N    3.377289   6.410693   8.429426   7.308344   5.246692
    11  C   10.354404  11.920976   1.434631   3.611690   5.166061
    12  C   11.682372  13.424263   2.873854   2.755871   5.283179
    13  C   12.822203  14.563828   2.422880   4.089643   6.617137
    14  C    9.276568  11.095497   2.334311   4.076224   4.897620
    15  C   12.740891  14.202442   1.425140   4.943145   7.150385
    16  C    9.305789  11.465644   3.608421   1.252020   2.974615
    17  C    7.930036  10.196704   4.139746   2.386748   2.440021
    18  C   12.057926  13.329087   3.784996   3.517141   5.800432
    19  C    6.879639   8.919364   4.757428   4.780641   4.116858
    20  C    6.836238   9.411419   5.520158   2.866404   1.353123
    21  C    5.556113   7.960927   6.025330   5.106399   3.652381
    22  C    5.426088   8.179201   6.436628   4.364260   2.355634
    23  C    4.661666   7.005190   7.173918   6.590187   4.940798
    24  C    2.862159   5.663212   9.615144   8.735348   6.642452
    25  C    2.396869   4.160132  10.363302   9.360894   7.173141
    26  C    1.354333   3.655916  11.307502   9.781445   7.368531
    27  C    3.658700   3.651581  10.362010   9.824646   7.856739
    28  C    2.378602   2.382833  12.179185  10.619791   8.220082
    29  C    4.155762   2.390065  11.286439  10.649698   8.654741
    30  C    3.652311   1.354184  12.160967  11.024001   8.819828
    31  H   10.421670  11.532013   2.087113   4.160178   5.539748
    32  H   11.783927  13.812926   3.788403   2.308495   5.026832
    33  H   12.941621  15.012181   2.738827   4.164662   6.688428
    34  H   13.782835  15.392731   3.384858   4.802968   7.426268
    35  H    9.382623  10.845905   2.666328   5.130496   5.764136
    36  H    9.674922  11.846755   2.429497   4.316757   5.250897
    37  H   12.913709  14.004049   2.086831   5.366529   7.482207
    38  H   13.568417  15.079758   2.011329   5.884294   8.102139
    39  H   11.391423  12.617834   4.513596   3.153088   5.139471
    40  H   13.077741  14.351805   4.523201   4.209938   6.631778
    41  H   12.173083  13.119676   3.519007   4.311541   6.365391
    42  H    7.255293   9.006089   4.824324   5.724094   5.230371
    43  H    8.036365  10.678555   6.131979   1.946603   0.974569
    44  H    3.011638   6.476140   8.649690   6.968286   4.665576
    45  H    2.542118   6.113722  10.368601   9.242551   7.026059
    46  H    3.903593   6.115190   9.464717   9.131522   7.276913
    47  H    4.550857   4.548391   9.764487   9.704526   7.970685
    48  H    2.630539   2.641629  12.984575  11.107057   8.607794
    49  H    5.254967   2.635236  11.471575  11.166891   9.343025
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246162   0.000000
     8  N    6.079845   6.906034   0.000000
     9  N    4.112993   4.073211   2.866467   0.000000
    10  N    2.829270   2.292353   7.578121   4.877648   0.000000
    11  C    6.381236   6.258398   1.450897   2.502915   7.346675
    12  C    7.320791   8.351597   1.458897   4.324871   8.994486
    13  C    8.519098   9.056845   2.477628   5.095101   9.935813
    14  C    5.550022   4.915174   2.510647   1.444273   6.099191
    15  C    8.683298   8.499163   2.826508   4.842359   9.699581
    16  C    4.886672   6.412368   1.383627   2.499550   6.695418
    17  C    3.630989   4.978576   2.487246   1.408763   5.210982
    18  C    7.828132   8.904896   2.490980   5.096140   9.566314
    19  C    3.619468   2.717384   4.221924   1.362899   3.680091
    20  C    2.375919   4.836760   3.741737   2.408840   4.468908
    21  C    2.396332   2.373254   5.113391   2.418090   2.478331
    22  C    1.239096   3.702895   4.997871   2.875109   2.990143
    23  C    3.011069   1.256305   6.518784   3.721513   1.379701
    24  C    4.137487   2.774089   8.919197   6.158360   1.437525
    25  C    4.662486   3.565472   9.564551   6.914397   2.475169
    26  C    4.838603   4.829602  10.262985   7.763555   3.287125
    27  C    5.529019   3.604542   9.756312   7.135162   3.376117
    28  C    5.833530   5.849188  11.090539   8.711720   4.558551
    29  C    6.412638   4.862204  10.607979   8.138887   4.610261
    30  C    6.542781   5.850986  11.244627   8.872862   5.089841
    31  H    6.635604   6.322599   2.107875   2.954236   7.526186
    32  H    7.308988   8.845738   2.092573   4.797772   9.233556
    33  H    8.598758   9.216111   2.868413   5.257943  10.008927
    34  H    9.451841  10.096415   3.419357   6.140835  10.966551
    35  H    6.058995   4.590787   3.431027   2.109371   6.151547
    36  H    5.936144   5.328818   2.919605   2.110029   6.427608
    37  H    8.964888   8.673313   3.223225   5.181159   9.954772
    38  H    9.568965   9.127110   3.833427   5.633116  10.432728
    39  H    7.206932   8.661236   2.746026   5.011143   9.120672
    40  H    8.800063  10.013381   3.433979   6.159608  10.637208
    41  H    8.128568   8.708790   2.821210   5.110292   9.602680
    42  H    4.547547   2.351093   4.824339   2.112169   3.961077
    43  H    3.590481   6.764260   3.888207   3.929722   6.169415
    44  H    2.094018   3.170231   7.531380   5.020145   0.998657
    45  H    4.473057   3.731735   9.606309   6.881280   2.075033
    46  H    4.920587   2.382030   9.054730   6.211589   2.094616
    47  H    5.777705   2.983416   9.397429   6.725052   3.457666
    48  H    6.296173   6.840925  11.752239   9.482734   5.360110
    49  H    7.237277   5.304252  10.941076   8.540929   5.449437
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.494742   0.000000
    13  C    2.869721   1.536574   0.000000
    14  C    1.555418   3.837682   4.207549   0.000000
    15  C    2.391777   2.518361   1.515158   3.667050   0.000000
    16  C    2.472666   2.466654   3.690813   2.848315   4.189512
    17  C    2.878851   3.832620   4.914478   2.463444   5.077387
    18  C    3.271491   1.530390   2.510546   4.726920   3.198507
    19  C    3.723593   5.678093   6.422611   2.433036   6.043561
    20  C    4.244443   4.957667   6.161280   3.720592   6.432895
    21  C    4.889519   6.542554   7.466192   3.724261   7.252704
    22  C    5.186698   6.314533   7.437243   4.312615   7.510790
    23  C    6.129134   7.960577   8.816287   4.849165   8.465381
    24  C    8.580741  10.346826  11.249496   7.289176  10.916915
    25  C    9.238531  10.951099  11.946506   8.080852  11.601299
    26  C   10.102125  11.597836  12.705148   9.034196  12.489669
    27  C    9.274059  11.127184  12.067842   8.169337  11.579747
    28  C   10.931366  12.374633  13.532945   9.969932  13.302937
    29  C   10.152209  11.920100  12.919767   9.173365  12.433138
    30  C   10.946444  12.520319  13.627076  10.024408  13.268516
    31  H    1.133610   2.897756   3.367152   2.226864   2.715002
    32  H    3.392965   1.134915   2.172375   4.518945   3.461644
    33  H    3.324827   2.179967   1.121456   4.373508   2.162896
    34  H    3.863396   2.176107   1.119191   5.276729   2.168669
    35  H    2.177276   4.658251   4.874264   1.126177   4.016235
    36  H    2.192594   4.118206   4.240252   1.129444   3.781409
    37  H    2.695897   2.852374   2.186859   4.082254   1.122938
    38  H    3.302797   3.501310   2.193848   4.334976   1.123134
    39  H    3.681899   2.189354   3.490537   4.958118   4.171785
    40  H    4.248206   2.165532   2.733877   5.734377   3.646452
    41  H    3.092315   2.196780   2.779248   4.589954   2.916862
    42  H    4.014588   6.252353   6.797701   2.605056   6.182665
    43  H    4.937672   4.629258   5.994966   4.930259   6.695618
    44  H    7.490390   8.897156   9.943294   6.353569   9.854408
    45  H    9.355686  11.025119  11.932819   8.035576  11.678346
    46  H    8.546499  10.505476  11.281868   7.175218  10.813035
    47  H    8.771128  10.784746  11.614582   7.617285  11.012539
    48  H   11.697768  12.993235  14.213984  10.790287  14.070354
    49  H   10.384476  12.223305  13.170234   9.462109  12.586628
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494300   0.000000
    18  C    3.336254   4.585774   0.000000
    19  C    3.754430   2.400873   6.365692   0.000000
    20  C    2.511561   1.380695   5.576982   2.769558   0.000000
    21  C    4.324555   2.832244   7.159605   1.381613   2.473563
    22  C    3.904176   2.523276   6.890464   2.459817   1.498860
    23  C    5.801464   4.312680   8.536541   2.428554   3.888244
    24  C    8.093550   6.603609  10.878051   4.878052   5.893696
    25  C    8.747167   7.292377  11.291933   5.677358   6.524980
    26  C    9.323661   7.919529  11.878085   6.628746   6.964438
    27  C    9.096653   7.675034  11.354073   5.890429   7.088688
    28  C   10.183819   8.836607  12.502048   7.625366   7.888179
    29  C    9.963546   8.604596  11.991624   6.973699   7.988164
    30  C   10.475903   9.144122  12.550172   7.768315   8.352900
    31  H    3.066183   3.372524   3.121857   4.000181   4.627692
    32  H    2.541482   4.028865   2.162123   6.143118   4.960316
    33  H    3.865259   5.053013   3.450536   6.567400   6.261304
    34  H    4.581188   5.888438   2.594436   7.471808   7.083918
    35  H    3.883449   3.369439   5.364137   2.578171   4.508146
    36  H    3.219127   2.946679   5.268873   2.956126   4.137821
    37  H    4.596129   5.441572   2.967178   6.325656   6.765440
    38  H    5.150698   5.981964   4.224003   6.764724   7.349517
    39  H    3.149131   4.301191   1.116483   6.202004   5.073361
    40  H    4.249443   5.592998   1.116428   7.451288   6.539903
    41  H    3.851462   4.877517   1.115918   6.299632   5.952848
    42  H    4.611248   3.391190   6.932520   1.113588   3.882145
    43  H    2.538513   2.539831   5.154935   4.627084   1.936846
    44  H    6.511668   5.077376   9.444069   3.995761   4.112531
    45  H    8.696288   7.221786  11.633485   5.649460   6.408221
    46  H    8.367785   6.877611  11.078488   4.864726   6.370225
    47  H    8.864471   7.448271  11.052736   5.445496   7.047302
    48  H   10.777073   9.478100  13.085635   8.460721   8.435312
    49  H   10.414097   9.100698  12.213947   7.405406   8.610468
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449843   0.000000
    23  C    1.487056   2.590227   0.000000
    24  C    3.809501   4.410096   2.452802   0.000000
    25  C    4.595901   5.063578   3.336946   1.503239   0.000000
    26  C    5.410529   5.532116   4.359478   2.533359   1.410890
    27  C    5.038554   5.717529   3.774560   2.515076   1.396328
    28  C    6.460730   6.535578   5.478145   3.827051   2.448415
    29  C    6.136595   6.683208   5.006639   3.801362   2.428083
    30  C    6.768440   7.045903   5.737735   4.309080   2.805960
    31  H    5.126108   5.472306   6.278428   8.693552   9.184765
    32  H    6.850726   6.412744   8.317621  10.632240  11.274254
    33  H    7.586425   7.534989   8.937006  11.338782  12.154191
    34  H    8.492549   8.405095   9.853421  12.284315  12.929223
    35  H    3.954092   4.832791   4.809330   7.191559   7.927160
    36  H    4.172604   4.733737   5.248849   7.615601   8.570591
    37  H    7.522428   7.804352   8.693680  11.131549  11.686561
    38  H    8.029267   8.377751   9.177883  11.613417  12.367116
    39  H    6.809172   6.379903   8.187426  10.433980  10.754125
    40  H    8.234894   7.903743   9.628988  11.963417  12.377227
    41  H    7.201248   7.127966   8.485813  10.844449  11.203768
    42  H    2.162490   3.470852   2.604816   4.925704   5.746505
    43  H    4.398364   3.223130   5.768580   7.578558   8.120117
    44  H    2.645258   2.628254   2.057125   2.087615   2.829295
    45  H    4.521322   4.928835   3.295458   1.130087   2.148361
    46  H    4.052653   4.952907   2.578762   1.129419   2.154055
    47  H    4.811049   5.736937   3.504357   2.709295   2.158764
    48  H    7.239117   7.133896   6.360318   4.710822   3.445108
    49  H    6.730195   7.382910   5.638999   4.684667   3.426754
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418767   0.000000
    28  C    1.405282   2.807043   0.000000
    29  C    2.801441   1.390350   2.443371   0.000000
    30  C    2.419374   2.416246   1.404047   1.407869   0.000000
    31  H   10.046271   9.076211  10.753369   9.833892  10.646701
    32  H   11.824433  11.575634  12.632073  12.386950  12.892893
    33  H   12.915686  12.372195  13.831577  13.308964  14.009592
    34  H   13.656245  13.021583  14.434481  13.819355  14.505147
    35  H    8.995168   7.844284   9.884018   8.826656   9.798177
    36  H    9.537783   8.763966  10.574258   9.861935  10.713005
    37  H   12.568370  11.554209  13.281291  12.306289  13.150201
    38  H   13.315340  12.330001  14.169220  13.226978  14.119540
    39  H   11.234881  10.852990  11.797833  11.423115  11.882520
    40  H   12.929870  12.452560  13.538290  13.070193  13.599914
    41  H   11.871908  11.131782  12.448831  11.729609  12.374763
    42  H    6.866917   5.776802   7.850809   6.894515   7.852577
    43  H    8.331148   8.758122   9.155353   9.539547   9.722574
    44  H    3.220232   3.898027   4.469859   4.973015   5.203594
    45  H    2.681090   3.356570   4.048606   4.516568   4.786418
    46  H    3.414295   2.626566   4.571406   3.997361   4.789969
    47  H    3.416787   1.103537   3.910515   2.162414   3.418807
    48  H    2.178924   3.906060   1.099022   3.441803   2.180083
    49  H    3.900667   2.170321   3.434879   1.099274   2.173487
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.920352   0.000000
    33  H    4.084945   2.375988   0.000000
    34  H    4.163288   2.612032   1.813713   0.000000
    35  H    2.421597   5.468297   5.135160   5.884694   0.000000
    36  H    3.123792   4.649986   4.118128   5.351208   1.830803
    37  H    2.529104   3.916632   3.107899   2.485598   4.254698
    38  H    3.681542   4.309497   2.458399   2.603549   4.564391
    39  H    3.452801   2.512309   4.314924   3.656008   5.632576
    40  H    4.146001   2.458588   3.619324   2.353269   6.377994
    41  H    2.616897   3.111899   3.857247   2.870038   5.007362
    42  H    4.213450   6.840293   6.952508   7.850452   2.284080
    43  H    5.357316   4.235364   6.054513   6.731508   5.891415
    44  H    7.694740   9.030726  10.005997  10.946293   6.559850
    45  H    9.559315  11.221743  11.940841  12.981377   8.022136
    46  H    8.655365  10.877111  11.363235  12.335767   6.931311
    47  H    8.567341  11.311263  11.918197  12.581553   7.173896
    48  H   11.527737  13.183023  14.508496  15.091261  10.774977
    49  H    9.970218  12.771869  13.622389  14.039325   9.007021
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.456052   0.000000
    38  H    4.234814   1.838456   0.000000
    39  H    5.606200   3.932316   5.243367   0.000000
    40  H    6.176084   3.410166   4.509897   1.811936   0.000000
    41  H    5.253293   2.328739   3.934971   1.815295   1.815035
    42  H    3.063922   6.430022   6.783154   6.886742   8.018322
    43  H    5.240686   7.050194   7.653314   4.503440   5.895405
    44  H    6.687754  10.122539  10.643899   8.913386  10.482657
    45  H    8.251456  11.965392  12.355950  11.176740  12.698528
    46  H    7.458482  11.029012  11.430738  10.732400  12.179094
    47  H    8.195347  10.985542  11.700657  10.648722  12.163728
    48  H   11.391401  14.050082  14.968867  12.319904  14.090265
    49  H   10.204586  12.380002  13.358526  11.681474  13.288155
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.718445   0.000000
    43  H    5.844313   5.722098   0.000000
    44  H    9.579003   4.508808   5.623607   0.000000
    45  H   11.676371   5.760225   7.973290   2.402432   0.000000
    46  H   10.961178   4.658481   8.170641   2.981830   1.834557
    47  H   10.758172   5.143429   8.830664   4.188462   3.680333
    48  H   13.089948   8.772858   9.530824   5.111361   4.763250
    49  H   11.857029   7.215791  10.187084   5.889912   5.470894
                   46         47         48         49
    46  H    0.000000
    47  H    2.386528   0.000000
    48  H    5.538071   5.009516   0.000000
    49  H    4.694730   2.503067   4.344063   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.623553    1.800828   -0.869744
      2          9           0        7.384239   -0.572769    2.862926
      3          8           0       -5.282717   -2.016294   -0.382587
      4          8           0       -3.929494    2.349481    0.208454
      5          8           0       -1.287293    3.001689   -0.004977
      6          8           0        1.121019    2.161037   -0.594484
      7          8           0        1.821314   -1.966701   -1.302474
      8          7           0       -4.538902    0.153661    0.354335
      9          7           0       -1.948076   -0.576854   -0.630853
     10          7           0        2.792885    0.093397   -1.561176
     11          6           0       -4.213799   -1.250963    0.191738
     12          6           0       -5.851373    0.496178    0.891441
     13          6           0       -6.952811   -0.402741    0.308486
     14          6           0       -3.046222   -1.498506   -0.805664
     15          6           0       -6.525328   -1.856296    0.296634
     16          6           0       -3.608844    1.144588    0.094567
     17          6           0       -2.217669    0.765017   -0.297212
     18          6           0       -5.898061    0.451584    2.420469
     19          6           0       -0.676632   -0.961926   -0.935228
     20          6           0       -1.187835    1.684667   -0.299090
     21          6           0        0.403057   -0.099879   -0.933892
     22          6           0        0.225960    1.304559   -0.620466
     23          6           0        1.718272   -0.715568   -1.254004
     24          6           0        4.105941   -0.459193   -1.753548
     25          6           0        4.964710   -0.477001   -0.519884
     26          6           0        5.699593    0.664726   -0.136457
     27          6           0        5.052185   -1.631780    0.260222
     28          6           0        6.521904    0.641516    1.002877
     29          6           0        5.858156   -1.677519    1.392208
     30          6           0        6.595804   -0.536973    1.762515
     31          1           0       -3.974039   -1.688141    1.209806
     32          1           0       -6.069156    1.563905    0.574326
     33          1           0       -7.180829   -0.074360   -0.739291
     34          1           0       -7.882640   -0.283940    0.919953
     35          1           0       -2.684603   -2.553383   -0.648378
     36          1           0       -3.449301   -1.410503   -1.857056
     37          1           0       -6.434250   -2.259631    1.340672
     38          1           0       -7.235097   -2.492176   -0.297768
     39          1           0       -5.119314    1.121589    2.857713
     40          1           0       -6.900841    0.805727    2.760218
     41          1           0       -5.735282   -0.585038    2.800194
     42          1           0       -0.525885   -2.036274   -1.186484
     43          1           0       -2.210522    3.262006    0.167264
     44          1           0        2.741484    1.066768   -1.343870
     45          1           0        4.620947    0.167782   -2.540165
     46          1           0        4.002916   -1.513672   -2.144759
     47          1           0        4.462452   -2.518424   -0.029383
     48          1           0        7.094125    1.533231    1.294869
     49          1           0        5.923679   -2.590048    2.001634
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3630034      0.0553589      0.0536424
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1596.2396740329 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330117934957     A.U. after   13 cycles
             Convg  =    0.6648D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000013868   -0.000135835   -0.000119535
      2        9           0.000174167   -0.000063527    0.000226656
      3        8          -0.000131363    0.000092990    0.000064555
      4        8           0.000022028   -0.000211633   -0.000558921
      5        8           0.000352148    0.000359352   -0.000014940
      6        8           0.000352597    0.000194137   -0.000049886
      7        8           0.000142089    0.000127860    0.000095130
      8        7          -0.000244929   -0.000323686   -0.000710512
      9        7           0.000001758    0.000086864   -0.000128522
     10        7           0.000871265    0.000227114   -0.000440776
     11        6           0.000041686    0.000227372   -0.000167629
     12        6          -0.000218129    0.000138735    0.000079561
     13        6           0.000119925   -0.000106350    0.000245885
     14        6           0.000304866   -0.000202138    0.000155461
     15        6           0.000078787   -0.000065223   -0.000095793
     16        6           0.000316654   -0.000102532    0.001552742
     17        6          -0.000150266    0.000345732   -0.000454159
     18        6          -0.000035841   -0.000083831    0.000153425
     19        6          -0.000062407    0.000076801    0.000072010
     20        6           0.000335624   -0.000501138   -0.000014012
     21        6          -0.000380624   -0.000116457    0.000231384
     22        6          -0.000572841   -0.000511800   -0.000042431
     23        6           0.000097342    0.000205116   -0.000305436
     24        6          -0.000243376   -0.000074036    0.000332706
     25        6          -0.000155288    0.000235526   -0.000103396
     26        6          -0.000009344   -0.000162799   -0.000072821
     27        6          -0.000044627    0.000047487   -0.000040983
     28        6           0.000083970   -0.000134462    0.000065791
     29        6          -0.000087428    0.000175339   -0.000032373
     30        6          -0.000001754   -0.000022808   -0.000033401
     31        1           0.000050874    0.000013165    0.000218377
     32        1           0.000046585   -0.000061882   -0.000081289
     33        1          -0.000037681    0.000009214   -0.000162284
     34        1          -0.000031624   -0.000026846   -0.000004099
     35        1           0.000003388    0.000093263   -0.000044615
     36        1          -0.000013986    0.000016705   -0.000128780
     37        1          -0.000009601    0.000055514    0.000106302
     38        1          -0.000064074    0.000123037   -0.000020783
     39        1          -0.000005653    0.000002076    0.000002195
     40        1          -0.000001949   -0.000026618   -0.000033921
     41        1          -0.000015229    0.000031529   -0.000025217
     42        1          -0.000100135    0.000153889   -0.000001377
     43        1          -0.000441721    0.000178008    0.000042832
     44        1          -0.000408173   -0.000423886    0.000312091
     45        1           0.000021668    0.000010249   -0.000146489
     46        1          -0.000039297    0.000092064    0.000027907
     47        1           0.000052907    0.000052142    0.000005309
     48        1           0.000051938   -0.000058053   -0.000000871
     49        1          -0.000028794    0.000044261    0.000044932
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001552742 RMS     0.000241935

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000752502 RMS     0.000115595
 Search for a local minimum.
 Step number  10 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
 DE= -2.87D-05 DEPred=-2.97D-05 R= 9.67D-01
 SS=  1.41D+00  RLast= 9.57D-02 DXNew= 1.8175D+00 2.8703D-01
 Trust test= 9.67D-01 RLast= 9.57D-02 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00111   0.00307   0.00514   0.00753   0.00777
     Eigenvalues ---    0.00998   0.01043   0.01133   0.01188   0.01296
     Eigenvalues ---    0.01422   0.01562   0.01583   0.01624   0.01631
     Eigenvalues ---    0.01717   0.01905   0.01987   0.02007   0.02124
     Eigenvalues ---    0.02155   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02261   0.02316   0.02438
     Eigenvalues ---    0.03209   0.03697   0.03919   0.04145   0.04458
     Eigenvalues ---    0.04587   0.04791   0.04959   0.04984   0.05186
     Eigenvalues ---    0.05285   0.05501   0.05548   0.05762   0.05774
     Eigenvalues ---    0.06040   0.06156   0.06641   0.06900   0.07916
     Eigenvalues ---    0.08127   0.08612   0.09477   0.10302   0.10326
     Eigenvalues ---    0.11696   0.12115   0.13459   0.14994   0.15369
     Eigenvalues ---    0.15770   0.15878   0.15979   0.15990   0.16000
     Eigenvalues ---    0.16001   0.16006   0.16052   0.17134   0.17649
     Eigenvalues ---    0.19675   0.20484   0.21668   0.22271   0.22371
     Eigenvalues ---    0.22570   0.23501   0.23556   0.24235   0.24648
     Eigenvalues ---    0.24920   0.24924   0.24969   0.24999   0.25001
     Eigenvalues ---    0.25004   0.25042   0.25263   0.25485   0.28130
     Eigenvalues ---    0.28697   0.29277   0.29831   0.30873   0.31886
     Eigenvalues ---    0.32323   0.33218   0.33830   0.33847   0.33912
     Eigenvalues ---    0.33936   0.33980   0.34064   0.34101   0.34150
     Eigenvalues ---    0.34202   0.34225   0.34250   0.34271   0.34310
     Eigenvalues ---    0.34765   0.35174   0.35278   0.35310   0.35333
     Eigenvalues ---    0.35855   0.37314   0.38864   0.39483   0.40498
     Eigenvalues ---    0.41893   0.42448   0.42598   0.42798   0.44620
     Eigenvalues ---    0.45372   0.46450   0.46468   0.46830   0.47371
     Eigenvalues ---    0.48489   0.50577   0.53142   0.54060   0.57084
     Eigenvalues ---    0.57277   0.68189   0.82095   0.90408   0.95070
     Eigenvalues ---    1.011491000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-8.49544295D-06.
 DIIS coeffs:      0.85029      0.56951     -0.23882     -0.18666      0.00569
 Iteration  1 RMS(Cart)=  0.01906405 RMS(Int)=  0.00008241
 Iteration  2 RMS(Cart)=  0.00015356 RMS(Int)=  0.00002609
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002609
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55932  -0.00018   0.00019  -0.00002   0.00018   2.55950
    R2        2.55904  -0.00029   0.00028  -0.00015   0.00013   2.55916
    R3        2.71106  -0.00012   0.00011   0.00031   0.00041   2.71147
    R4        2.69312  -0.00003  -0.00031   0.00090   0.00058   2.69371
    R5        2.36597  -0.00021   0.00007  -0.00004   0.00003   2.36601
    R6        3.67855   0.00026  -0.00306   0.00048  -0.00257   3.67598
    R7        2.55703   0.00043  -0.00052   0.00083   0.00030   2.55733
    R8        1.84167  -0.00019   0.00033  -0.00001   0.00033   1.84200
    R9        2.34155  -0.00008   0.00025  -0.00067  -0.00041   2.34114
   R10        3.95712   0.00024  -0.00555   0.00978   0.00423   3.96136
   R11        2.37407  -0.00016   0.00017   0.00009   0.00026   2.37433
   R12        2.74180  -0.00033  -0.00025   0.00032   0.00003   2.74182
   R13        2.75692  -0.00018  -0.00080   0.00050  -0.00030   2.75662
   R14        2.61468   0.00001  -0.00101   0.00076  -0.00027   2.61441
   R15        2.72928   0.00013  -0.00073   0.00065  -0.00005   2.72923
   R16        2.66218  -0.00005  -0.00015   0.00015   0.00002   2.66220
   R17        2.57551  -0.00002   0.00003   0.00035   0.00038   2.57588
   R18        2.60726  -0.00037   0.00018  -0.00106  -0.00088   2.60638
   R19        2.71653   0.00020  -0.00081   0.00026  -0.00055   2.71598
   R20        1.88719  -0.00030   0.00039  -0.00085  -0.00045   1.88673
   R21        2.93931  -0.00022  -0.00073   0.00029  -0.00045   2.93886
   R22        2.14221  -0.00022   0.00026  -0.00062  -0.00037   2.14184
   R23        2.90370   0.00004  -0.00050   0.00086   0.00036   2.90406
   R24        2.89202  -0.00011  -0.00042   0.00028  -0.00013   2.89188
   R25        2.14468  -0.00008  -0.00003   0.00012   0.00008   2.14476
   R26        2.86323  -0.00015  -0.00007   0.00037   0.00031   2.86355
   R27        2.11924  -0.00017   0.00023  -0.00046  -0.00023   2.11902
   R28        2.11496  -0.00003  -0.00004  -0.00053  -0.00057   2.11439
   R29        2.12817  -0.00007   0.00006  -0.00024  -0.00018   2.12799
   R30        2.13434  -0.00013   0.00028  -0.00019   0.00009   2.13443
   R31        2.12204  -0.00011   0.00011  -0.00037  -0.00026   2.12179
   R32        2.12242  -0.00013   0.00020  -0.00092  -0.00072   2.12169
   R33        2.82382  -0.00029  -0.00003  -0.00007  -0.00011   2.82371
   R34        2.60914  -0.00028   0.00009  -0.00004   0.00003   2.60917
   R35        2.10985   0.00000  -0.00011  -0.00034  -0.00045   2.10940
   R36        2.10974   0.00000  -0.00004   0.00002  -0.00002   2.10972
   R37        2.10878  -0.00001  -0.00001  -0.00030  -0.00031   2.10847
   R38        2.61087  -0.00024  -0.00003   0.00038   0.00036   2.61123
   R39        2.10438  -0.00014   0.00022  -0.00074  -0.00051   2.10386
   R40        2.83244   0.00030  -0.00051   0.00061   0.00010   2.83254
   R41        2.73981  -0.00035   0.00066  -0.00036   0.00031   2.74012
   R42        2.81013  -0.00075   0.00111  -0.00055   0.00056   2.81069
   R43        2.84071   0.00002  -0.00016   0.00044   0.00028   2.84099
   R44        2.13555  -0.00012   0.00019  -0.00023  -0.00004   2.13551
   R45        2.13429  -0.00009   0.00014  -0.00001   0.00012   2.13442
   R46        2.66620  -0.00038   0.00038  -0.00013   0.00025   2.66645
   R47        2.63868  -0.00008   0.00044  -0.00029   0.00015   2.63883
   R48        2.65560  -0.00026   0.00052  -0.00020   0.00033   2.65593
   R49        2.62738  -0.00008   0.00032  -0.00034  -0.00002   2.62736
   R50        2.08538  -0.00002   0.00015  -0.00022  -0.00008   2.08531
   R51        2.65326  -0.00020   0.00033  -0.00018   0.00016   2.65342
   R52        2.07685  -0.00008   0.00015  -0.00035  -0.00020   2.07666
   R53        2.66049  -0.00028   0.00037  -0.00002   0.00035   2.66083
   R54        2.07733  -0.00006   0.00016  -0.00041  -0.00025   2.07708
    A1        1.98118  -0.00004  -0.00051  -0.00042  -0.00097   1.98022
    A2        1.94768   0.00022  -0.00062  -0.00007  -0.00071   1.94697
    A3        2.06023   0.00001  -0.00068  -0.00118  -0.00191   2.05832
    A4        2.11962   0.00011   0.00089   0.00092   0.00152   2.12114
    A5        2.10099  -0.00011   0.00040   0.00101   0.00139   2.10238
    A6        2.08403   0.00006  -0.00019  -0.00021  -0.00047   2.08357
    A7        2.09670   0.00003  -0.00045   0.00017  -0.00029   2.09640
    A8        2.09502  -0.00009   0.00030  -0.00050  -0.00026   2.09476
    A9        2.11278  -0.00005  -0.00010   0.00113   0.00101   2.11380
   A10        2.07482   0.00026  -0.00113   0.00204   0.00088   2.07571
   A11        2.03846  -0.00019   0.00076   0.00112   0.00186   2.04032
   A12        1.97618   0.00005  -0.00047  -0.00101  -0.00146   1.97472
   A13        1.79024  -0.00007  -0.00028   0.00066   0.00045   1.79069
   A14        1.88744   0.00002   0.00009  -0.00014  -0.00007   1.88737
   A15        1.97592   0.00003   0.00115   0.00099   0.00201   1.97793
   A16        1.89663   0.00001  -0.00037  -0.00080  -0.00114   1.89549
   A17        1.93451  -0.00004  -0.00014   0.00035   0.00024   1.93475
   A18        1.94749   0.00002  -0.00013  -0.00023  -0.00036   1.94712
   A19        1.96973  -0.00011  -0.00006  -0.00070  -0.00075   1.96898
   A20        1.86569   0.00007  -0.00031   0.00133   0.00101   1.86671
   A21        1.91786   0.00009  -0.00012   0.00039   0.00026   1.91812
   A22        1.88265  -0.00006   0.00035  -0.00063  -0.00027   1.88237
   A23        1.87625   0.00001   0.00030  -0.00013   0.00017   1.87642
   A24        1.94116  -0.00007   0.00008  -0.00093  -0.00085   1.94031
   A25        1.90594  -0.00001  -0.00005  -0.00030  -0.00035   1.90558
   A26        1.90303   0.00004   0.00000   0.00018   0.00019   1.90322
   A27        1.90813   0.00005  -0.00029   0.00035   0.00007   1.90819
   A28        1.91825  -0.00002   0.00023   0.00071   0.00094   1.91919
   A29        1.88646  -0.00001   0.00003   0.00000   0.00003   1.88649
   A30        1.97315  -0.00014   0.00044   0.00022   0.00056   1.97370
   A31        1.91419   0.00002  -0.00038  -0.00068  -0.00103   1.91316
   A32        1.91166   0.00008   0.00043   0.00048   0.00094   1.91261
   A33        1.87607  -0.00001  -0.00033  -0.00012  -0.00041   1.87566
   A34        1.89298   0.00005  -0.00010   0.00008  -0.00001   1.89297
   A35        1.89399   0.00001  -0.00009   0.00001  -0.00009   1.89390
   A36        1.93631   0.00000  -0.00010  -0.00072  -0.00083   1.93549
   A37        1.90929  -0.00001  -0.00006  -0.00016  -0.00022   1.90908
   A38        1.80824   0.00004  -0.00004   0.00022   0.00018   1.80842
   A39        1.93926  -0.00002   0.00008   0.00000   0.00009   1.93935
   A40        1.94872  -0.00004   0.00029   0.00058   0.00087   1.94959
   A41        1.91766   0.00004  -0.00018   0.00007  -0.00011   1.91755
   A42        2.09439   0.00002   0.00033  -0.00027   0.00008   2.09447
   A43        2.10219   0.00003  -0.00012   0.00025   0.00013   2.10232
   A44        2.08645  -0.00006  -0.00035  -0.00019  -0.00070   2.08575
   A45        2.07397  -0.00006  -0.00011  -0.00102  -0.00115   2.07282
   A46        2.08448   0.00001   0.00016   0.00046   0.00064   2.08512
   A47        2.12418   0.00006  -0.00007   0.00055   0.00049   2.12467
   A48        1.93105  -0.00002   0.00035   0.00035   0.00070   1.93175
   A49        1.89885   0.00004  -0.00049   0.00037  -0.00012   1.89873
   A50        1.94185   0.00005  -0.00028   0.00075   0.00047   1.94232
   A51        1.89332   0.00000   0.00011  -0.00020  -0.00009   1.89323
   A52        1.89912  -0.00002   0.00008  -0.00091  -0.00082   1.89829
   A53        1.89878  -0.00004   0.00023  -0.00040  -0.00017   1.89862
   A54        2.15619   0.00010  -0.00038   0.00013  -0.00026   2.15593
   A55        2.03673   0.00007  -0.00030   0.00006  -0.00024   2.03649
   A56        2.09023  -0.00018   0.00068  -0.00020   0.00048   2.09071
   A57        2.20581  -0.00002  -0.00009  -0.00018  -0.00029   2.20552
   A58        1.94203   0.00002   0.00028   0.00033   0.00064   1.94267
   A59        2.13522   0.00000  -0.00019  -0.00014  -0.00033   2.13489
   A60        2.10500   0.00004   0.00006   0.00018   0.00025   2.10525
   A61        2.01820  -0.00016   0.00040  -0.00032   0.00009   2.01828
   A62        2.15992   0.00012  -0.00046   0.00014  -0.00035   2.15958
   A63        2.09620  -0.00015   0.00067  -0.00040   0.00024   2.09645
   A64        2.19674   0.00021  -0.00070   0.00051  -0.00024   2.19650
   A65        1.99021  -0.00006   0.00014  -0.00013  -0.00003   1.99018
   A66        2.10766   0.00016  -0.00030   0.00080   0.00049   2.10816
   A67        2.08653  -0.00009   0.00048  -0.00101  -0.00054   2.08600
   A68        2.08752  -0.00008  -0.00012  -0.00016  -0.00030   2.08722
   A69        2.00044  -0.00006  -0.00015  -0.00001  -0.00016   2.00028
   A70        1.87145   0.00006  -0.00020   0.00127   0.00107   1.87252
   A71        1.89856   0.00001  -0.00004   0.00020   0.00016   1.89873
   A72        1.89386  -0.00001   0.00057  -0.00064  -0.00006   1.89379
   A73        1.90214   0.00000  -0.00007  -0.00069  -0.00077   1.90138
   A74        1.89490   0.00000  -0.00012  -0.00011  -0.00023   1.89467
   A75        2.10714  -0.00001   0.00035   0.00027   0.00062   2.10776
   A76        2.09911   0.00002  -0.00031  -0.00013  -0.00044   2.09868
   A77        2.07691  -0.00001  -0.00004  -0.00014  -0.00018   2.07673
   A78        2.09722  -0.00006   0.00024   0.00009   0.00033   2.09755
   A79        2.07794   0.00002  -0.00013  -0.00021  -0.00033   2.07760
   A80        2.10802   0.00004  -0.00011   0.00012   0.00000   2.10803
   A81        2.11576  -0.00003   0.00011   0.00015   0.00026   2.11602
   A82        2.07644  -0.00003   0.00006  -0.00028  -0.00022   2.07622
   A83        2.09096   0.00006  -0.00017   0.00013  -0.00003   2.09093
   A84        2.07522   0.00001   0.00013  -0.00005   0.00008   2.07530
   A85        2.10212  -0.00001  -0.00009  -0.00006  -0.00015   2.10196
   A86        2.10584  -0.00001  -0.00004   0.00011   0.00007   2.10591
   A87        2.08429  -0.00004  -0.00001  -0.00002  -0.00004   2.08425
   A88        2.10974   0.00004   0.00001   0.00006   0.00007   2.10981
   A89        2.08915   0.00000   0.00000  -0.00004  -0.00004   2.08911
   A90        2.08573   0.00001   0.00006   0.00000   0.00006   2.08579
   A91        2.09137  -0.00003   0.00001   0.00004   0.00005   2.09141
   A92        2.10609   0.00002  -0.00006  -0.00005  -0.00011   2.10598
    D1       -0.91355  -0.00004  -0.00191  -0.00299  -0.00494  -0.91848
    D2       -3.04903  -0.00006  -0.00287  -0.00407  -0.00688  -3.05591
    D3        1.18915   0.00001  -0.00262  -0.00473  -0.00734   1.18181
    D4        1.02124   0.00001   0.00017   0.00189   0.00205   1.02330
    D5       -1.12427   0.00004   0.00018   0.00247   0.00265  -1.12163
    D6        3.11462  -0.00002   0.00044   0.00234   0.00278   3.11739
    D7       -0.05978   0.00002  -0.00218   0.00002  -0.00216  -0.06194
    D8        3.09880   0.00002  -0.00218  -0.00101  -0.00319   3.09561
    D9        0.76858   0.00007   0.00288   0.00374   0.00665   0.77523
   D10        2.79697   0.00003   0.00299   0.00458   0.00760   2.80457
   D11       -1.32889   0.00001   0.00334   0.00512   0.00845  -1.32043
   D12       -2.44629   0.00010   0.00908   0.01549   0.02460  -2.42170
   D13       -0.41790   0.00007   0.00919   0.01633   0.02555  -0.39235
   D14        1.73942   0.00004   0.00954   0.01687   0.02640   1.76582
   D15       -0.71225  -0.00003  -0.00210  -0.00363  -0.00574  -0.71799
   D16        1.45741   0.00000  -0.00241  -0.00383  -0.00625   1.45116
   D17       -2.76669  -0.00001  -0.00227  -0.00354  -0.00582  -2.77250
   D18        2.50181  -0.00007  -0.00827  -0.01525  -0.02349   2.47832
   D19       -1.61172  -0.00004  -0.00857  -0.01545  -0.02400  -1.63572
   D20        0.44738  -0.00005  -0.00844  -0.01516  -0.02357   0.42380
   D21        3.10731   0.00023  -0.00270  -0.00537  -0.00811   3.09920
   D22       -0.05351  -0.00026  -0.00897  -0.01835  -0.02735  -0.08086
   D23       -0.10926   0.00027   0.00355   0.00656   0.01015  -0.09910
   D24        3.01311  -0.00022  -0.00272  -0.00641  -0.00909   3.00402
   D25       -0.64743  -0.00007  -0.00109  -0.00393  -0.00499  -0.65243
   D26       -2.74074   0.00003  -0.00070  -0.00345  -0.00412  -2.74486
   D27        1.46562  -0.00004  -0.00062  -0.00334  -0.00396   1.46166
   D28        2.62481  -0.00007   0.00274   0.00092   0.00367   2.62847
   D29        0.53150   0.00003   0.00313   0.00140   0.00454   0.53604
   D30       -1.54532  -0.00004   0.00321   0.00151   0.00470  -1.54062
   D31        0.18036  -0.00004   0.00167   0.00245   0.00412   0.18448
   D32       -2.99638  -0.00001   0.00110   0.00228   0.00338  -2.99301
   D33       -3.09175  -0.00004  -0.00220  -0.00234  -0.00454  -3.09629
   D34        0.01469  -0.00001  -0.00277  -0.00251  -0.00528   0.00941
   D35        3.01506   0.00002  -0.00120  -0.00184  -0.00303   3.01202
   D36       -0.13583   0.00000  -0.00223  -0.00338  -0.00560  -0.14143
   D37        0.00494   0.00001   0.00268   0.00302   0.00570   0.01064
   D38        3.13724  -0.00001   0.00165   0.00148   0.00313   3.14037
   D39       -0.16027  -0.00006   0.00027   0.00522   0.00548  -0.15479
   D40        3.03979   0.00009  -0.00054   0.01258   0.01203   3.05183
   D41       -2.93387  -0.00008   0.00154  -0.00831  -0.00677  -2.94064
   D42        0.26619   0.00006   0.00073  -0.00095  -0.00022   0.26598
   D43       -1.62273   0.00000  -0.00610  -0.00363  -0.00973  -1.63246
   D44        2.55718   0.00000  -0.00659  -0.00372  -0.01032   2.54687
   D45        0.51111  -0.00004  -0.00633  -0.00438  -0.01072   0.50039
   D46        1.15819   0.00011  -0.00774   0.00982   0.00209   1.16028
   D47       -0.94508   0.00012  -0.00823   0.00973   0.00150  -0.94358
   D48       -2.99116   0.00008  -0.00797   0.00907   0.00111  -2.99005
   D49        2.89160   0.00005  -0.00421  -0.00546  -0.00968   2.88192
   D50       -1.27657  -0.00002  -0.00463  -0.00627  -0.01091  -1.28748
   D51        0.76799   0.00001  -0.00497  -0.00627  -0.01124   0.75676
   D52        0.75595   0.00003  -0.00407  -0.00520  -0.00928   0.74667
   D53        2.87096  -0.00005  -0.00449  -0.00600  -0.01051   2.86046
   D54       -1.36766  -0.00001  -0.00483  -0.00601  -0.01084  -1.37850
   D55       -1.38043   0.00003  -0.00431  -0.00513  -0.00942  -1.38986
   D56        0.73458  -0.00005  -0.00473  -0.00593  -0.01065   0.72393
   D57        2.77914  -0.00001  -0.00507  -0.00594  -0.01098   2.76816
   D58        0.78191  -0.00001   0.00053   0.00239   0.00293   0.78484
   D59       -1.32545  -0.00004   0.00088   0.00274   0.00362  -1.32183
   D60        2.90000  -0.00005   0.00087   0.00281   0.00368   2.90368
   D61       -1.41659   0.00006   0.00079   0.00318   0.00397  -1.41262
   D62        2.75923   0.00004   0.00114   0.00353   0.00466   2.76389
   D63        0.70150   0.00002   0.00113   0.00360   0.00473   0.70622
   D64        2.82612   0.00004   0.00029   0.00349   0.00379   2.82990
   D65        0.71875   0.00002   0.00064   0.00383   0.00448   0.72323
   D66       -1.33898   0.00000   0.00064   0.00390   0.00454  -1.33444
   D67        0.98137   0.00001  -0.00257   0.00532   0.00275   0.98412
   D68        3.05967   0.00002  -0.00253   0.00552   0.00299   3.06266
   D69       -1.13194   0.00002  -0.00273   0.00573   0.00300  -1.12894
   D70       -3.11600   0.00001  -0.00288   0.00480   0.00192  -3.11408
   D71       -1.03771   0.00002  -0.00284   0.00500   0.00216  -1.03555
   D72        1.05387   0.00003  -0.00304   0.00521   0.00217   1.05604
   D73       -1.07152  -0.00001  -0.00235   0.00418   0.00183  -1.06969
   D74        1.00677  -0.00001  -0.00231   0.00437   0.00207   1.00884
   D75        3.09835   0.00000  -0.00251   0.00458   0.00208   3.10042
   D76       -0.94793   0.00003   0.00039  -0.00119  -0.00080  -0.94872
   D77        1.18018   0.00000   0.00030  -0.00189  -0.00159   1.17859
   D78       -2.95539   0.00001   0.00033  -0.00137  -0.00104  -2.95643
   D79        1.15815   0.00002   0.00019  -0.00193  -0.00174   1.15642
   D80       -2.99692  -0.00001   0.00009  -0.00262  -0.00253  -2.99945
   D81       -0.84931  -0.00001   0.00012  -0.00211  -0.00198  -0.85129
   D82       -3.05709   0.00003   0.00018  -0.00129  -0.00110  -3.05819
   D83       -0.92898   0.00001   0.00009  -0.00198  -0.00190  -0.93088
   D84        1.21864   0.00001   0.00012  -0.00147  -0.00135   1.21729
   D85       -2.96025  -0.00028  -0.00309  -0.00457  -0.00766  -2.96791
   D86        0.21733  -0.00031  -0.00251  -0.00439  -0.00690   0.21043
   D87        0.20066   0.00022   0.00321   0.00848   0.01167   0.21233
   D88       -2.90494   0.00019   0.00379   0.00865   0.01242  -2.89252
   D89        3.13982  -0.00001   0.00092  -0.00029   0.00063   3.14045
   D90       -0.02050  -0.00001   0.00093   0.00084   0.00177  -0.01874
   D91       -0.03797   0.00002   0.00033  -0.00050  -0.00017  -0.03814
   D92        3.08489   0.00002   0.00034   0.00063   0.00097   3.08586
   D93       -0.01862   0.00000  -0.00061  -0.00173  -0.00234  -0.02096
   D94        3.11124  -0.00001  -0.00079  -0.00243  -0.00323   3.10802
   D95        3.13254   0.00002   0.00045  -0.00014   0.00031   3.13285
   D96       -0.02078   0.00001   0.00027  -0.00085  -0.00058  -0.02136
   D97       -0.00128  -0.00001   0.00143   0.00407   0.00549   0.00421
   D98        3.13260   0.00002   0.00101   0.00135   0.00235   3.13495
   D99       -3.12669  -0.00001   0.00142   0.00310   0.00451  -3.12217
   D100       0.00719   0.00002   0.00100   0.00037   0.00137   0.00857
   D101      -3.13783   0.00002  -0.00160  -0.00291  -0.00452   3.14084
   D102       0.01200  -0.00001  -0.00118   0.00001  -0.00117   0.01083
   D103       0.01648   0.00003  -0.00140  -0.00214  -0.00356   0.01293
   D104      -3.11687   0.00000  -0.00098   0.00077  -0.00021  -3.11708
   D105      -0.18672   0.00004   0.00181  -0.00175   0.00005  -0.18666
   D106       2.89712  -0.00009   0.00258  -0.00896  -0.00638   2.89074
   D107       2.94274   0.00003   0.00162  -0.00248  -0.00086   2.94187
   D108      -0.25661  -0.00011   0.00239  -0.00969  -0.00730  -0.26391
   D109      -1.46242  -0.00006  -0.00397  -0.00869  -0.01266  -1.47508
   D110       1.68618  -0.00006  -0.00407  -0.00874  -0.01281   1.67336
   D111       0.62842  -0.00003  -0.00391  -0.00753  -0.01144   0.61698
   D112      -2.50617  -0.00003  -0.00401  -0.00759  -0.01159  -2.51776
   D113       2.68887  -0.00003  -0.00376  -0.00842  -0.01218   2.67670
   D114      -0.44571  -0.00003  -0.00386  -0.00847  -0.01233  -0.45805
   D115       0.01637   0.00001  -0.00072  -0.00062  -0.00134   0.01504
   D116      -3.12104   0.00001  -0.00067  -0.00046  -0.00113  -3.12217
   D117      -3.13214   0.00001  -0.00062  -0.00056  -0.00118  -3.13332
   D118       0.01364   0.00001  -0.00057  -0.00041  -0.00098   0.01266
   D119       3.12216  -0.00002   0.00079   0.00030   0.00108   3.12324
   D120      -0.02680  -0.00003   0.00141   0.00008   0.00148  -0.02531
   D121      -0.01255  -0.00001   0.00069   0.00024   0.00093  -0.01162
   D122       3.12168  -0.00003   0.00131   0.00002   0.00133   3.12301
   D123       3.13894   0.00000   0.00010   0.00045   0.00054   3.13948
   D124       0.00112   0.00000  -0.00004   0.00058   0.00054   0.00167
   D125      -0.00679   0.00000   0.00004   0.00029   0.00034  -0.00645
   D126       3.13858   0.00000  -0.00009   0.00043   0.00034   3.13892
   D127       0.00462   0.00001  -0.00028   0.00004  -0.00024   0.00438
   D128      -3.14036   0.00001  -0.00049   0.00013  -0.00036  -3.14072
   D129      -3.12955   0.00002  -0.00090   0.00026  -0.00065  -3.13020
   D130       0.00866   0.00003  -0.00111   0.00035  -0.00076   0.00789
   D131      -3.14138   0.00000   0.00022   0.00008   0.00030  -3.14108
   D132      -0.00133  -0.00001   0.00038  -0.00001   0.00036  -0.00097
   D133      -0.00357  -0.00001   0.00035  -0.00006   0.00029  -0.00327
   D134       3.13648  -0.00001   0.00051  -0.00015   0.00036   3.13684
   D135      -3.14068   0.00000  -0.00011  -0.00024  -0.00035  -3.14103
   D136       0.00246   0.00000  -0.00026  -0.00015  -0.00041   0.00204
   D137       0.00426   0.00000   0.00010  -0.00033  -0.00023   0.00402
   D138      -3.13579   0.00000  -0.00006  -0.00024  -0.00030  -3.13609
         Item               Value     Threshold  Converged?
 Maximum Force            0.000753     0.000450     NO 
 RMS     Force            0.000116     0.000300     YES
 Maximum Displacement     0.081103     0.001800     NO 
 RMS     Displacement     0.019054     0.001200     NO 
 Predicted change in Energy=-2.386755D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.538605    1.606109    1.399211
      2          9           0       -7.379199    0.171499   -2.750800
      3          8           0        5.363573   -2.046612   -0.108288
      4          8           0        4.036193    2.340104    0.290945
      5          8           0        1.403437    2.944740    0.680844
      6          8           0       -1.008379    2.007831    1.087262
      7          8           0       -1.736203   -2.168931    0.865158
      8          7           0        4.620615    0.230571   -0.358935
      9          7           0        2.037937   -0.687453    0.476067
     10          7           0       -2.685044   -0.214763    1.597231
     11          6           0        4.291703   -1.175755   -0.497516
     12          6           0        5.927343    0.676347   -0.829753
     13          6           0        7.032315   -0.326479   -0.462298
     14          6           0        3.130421   -1.631022    0.431320
     15          6           0        6.599252   -1.749076   -0.753634
     16          6           0        3.707120    1.141435    0.140945
     17          6           0        2.315909    0.693411    0.451700
     18          6           0        5.953470    0.951868   -2.334838
     19          6           0        0.766727   -1.123294    0.704341
     20          6           0        1.294360    1.595892    0.671546
     21          6           0       -0.305477   -0.275915    0.908556
     22          6           0       -0.119616    1.162118    0.914972
     23          6           0       -1.623221   -0.939319    1.097390
     24          6           0       -3.998621   -0.790487    1.690502
     25          6           0       -4.885697   -0.521025    0.507007
     26          6           0       -5.629576    0.674827    0.419971
     27          6           0       -4.990658   -1.459667   -0.521531
     28          6           0       -6.476790    0.916795   -0.675009
     29          6           0       -5.821277   -1.241380   -1.614903
     30          6           0       -6.567034   -0.049390   -1.689861
     31          1           0        4.044701   -1.383975   -1.583917
     32          1           0        6.154334    1.653888   -0.299642
     33          1           0        7.271829   -0.227421    0.628671
     34          1           0        7.955963   -0.081572   -1.044370
     35          1           0        2.758601   -2.621919    0.046701
     36          1           0        3.542996   -1.782168    1.471842
     37          1           0        6.493855   -1.921687   -1.858069
     38          1           0        7.312615   -2.497960   -0.316759
     39          1           0        5.173773    1.701015   -2.612067
     40          1           0        6.954060    1.365279   -2.607406
     41          1           0        5.778725    0.018456   -2.920592
     42          1           0        0.609645   -2.225456    0.710477
     43          1           0        2.328146    3.230034    0.564029
     44          1           0       -2.626746    0.781881    1.609026
     45          1           0       -4.489643   -0.359151    2.612398
     46          1           0       -3.897567   -1.907225    1.826214
     47          1           0       -4.395149   -2.386751   -0.461631
     48          1           0       -7.055452    1.849041   -0.735758
     49          1           0       -5.900062   -1.984591   -2.420848
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.761143   0.000000
     3  O   11.596223  13.201557   0.000000
     4  O    9.666631  12.011088   4.600500   0.000000
     5  O    7.106330   9.828619   6.420202   2.729287   0.000000
     6  O    4.558688   7.660951   7.646543   5.117835   2.619128
     7  O    5.384644   7.099025   7.167244   7.347223   6.003411
     8  N   10.401583  12.236014   2.408396   2.283424   4.335676
     9  N    7.969730   9.991642   3.639868   3.632272   3.692878
    10  N    3.390810   6.410122   8.428801   7.308129   5.247656
    11  C   10.390923  11.962538   1.434850   3.612232   5.168084
    12  C   11.717538  13.453972   2.872778   2.756900   5.281405
    13  C   12.854110  14.600581   2.422578   4.081028   6.609986
    14  C    9.304183  11.127762   2.334707   4.075533   4.897176
    15  C   12.775742  14.250417   1.425448   4.937794   7.147456
    16  C    9.342514  11.498236   3.601332   1.252037   2.974954
    17  C    7.963929  10.223674   4.136371   2.386801   2.439999
    18  C   12.101195  13.361963   3.781056   3.535234   5.811082
    19  C    6.905772   8.942628   4.758558   4.780735   4.117627
    20  C    6.871609   9.432496   5.516744   2.866418   1.353283
    21  C    5.582864   7.976754   6.025568   5.106378   3.653061
    22  C    5.458668   8.192725   6.434933   4.364379   2.356321
    23  C    4.679799   7.012400   7.176005   6.590443   4.941668
    24  C    2.863577   5.663822   9.615829   8.735994   6.644814
    25  C    2.397293   4.160582  10.380440   9.371919   7.182963
    26  C    1.354427   3.656270  11.337310   9.809020   7.394852
    27  C    3.659026   3.651776  10.379084   9.827636   7.856778
    28  C    2.378600   2.383005  12.218721  10.652778   8.249175
    29  C    4.156077   2.390316  11.314555  10.659691   8.659709
    30  C    3.652493   1.354251  12.199575  11.048153   8.838182
    31  H   10.472793  11.588210   2.087101   4.169405   5.553664
    32  H   11.815803  13.833372   3.788882   2.303520   5.019828
    33  H   12.963902  15.041029   2.737519   4.144343   6.671082
    34  H   13.817478  15.431887   3.384985   4.797101   7.420952
    35  H    9.410054  10.881369   2.672242   5.129675   5.764226
    36  H    9.693356  11.871893   2.425128   4.316351   5.248528
    37  H   12.955126  14.058450   2.086834   5.368540   7.486023
    38  H   13.599330  15.129441   2.011453   5.874615   8.095466
    39  H   11.439161  12.646572   4.511058   3.182766   5.158057
    40  H   13.121648  14.383601   4.518433   4.226662   6.642041
    41  H   12.217335  13.159909   3.513674   4.329022   6.377823
    42  H    7.277102   9.030363   4.827234   5.723773   5.230861
    43  H    8.075917  10.703984   6.124444   1.945244   0.974744
    44  H    3.033528   6.478151   8.648395   6.968512   4.667104
    45  H    2.536609   6.115146  10.360286   9.239318   7.026734
    46  H    3.901134   6.114893   9.462052   9.129151   7.276956
    47  H    4.551170   4.548570   9.771038   9.695208   7.959500
    48  H    2.630197   2.641846  13.030810  11.149881   8.646394
    49  H    5.255152   2.635420  11.498749  11.170764   9.341301
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.245515   0.000000
     8  N    6.077477   6.903995   0.000000
     9  N    4.113169   4.073119   2.865349   0.000000
    10  N    2.830405   2.292379   7.576118   4.877191   0.000000
    11  C    6.382603   6.259308   1.450910   2.503151   7.347548
    12  C    7.317926   8.348549   1.458740   4.323494   8.992082
    13  C    8.514864   9.057797   2.477355   5.094570   9.933841
    14  C    5.549881   4.915445   2.512112   1.444246   6.097932
    15  C    8.682126   8.501564   2.826622   4.841984   9.699425
    16  C    4.886931   6.411924   1.383484   2.498661   6.694759
    17  C    3.630776   4.978309   2.486568   1.408775   5.210235
    18  C    7.828995   8.894405   2.490173   5.091165   9.562746
    19  C    3.619610   2.717330   4.220895   1.363099   3.679321
    20  C    2.375947   4.836910   3.740316   2.409312   4.468895
    21  C    2.396143   2.373262   5.111697   2.418264   2.477973
    22  C    1.238877   3.702935   4.996039   2.875515   2.990434
    23  C    3.010619   1.256441   6.517286   3.722037   1.379235
    24  C    4.139568   2.774857   8.918182   6.158368   1.437234
    25  C    4.665340   3.572559   9.575214   6.925703   2.474926
    26  C    4.855680   4.841848  10.289337   7.787792   3.293566
    27  C    5.519991   3.607969   9.760119   7.140915   3.369688
    28  C    5.848032   5.862336  11.123093   8.740661   4.562986
    29  C    6.404924   4.868150  10.619662   8.151456   4.605183
    30  C    6.545473   5.861527  11.270015   8.896285   5.089417
    31  H    6.646290   6.327162   2.106897   2.959016   7.535000
    32  H    7.304331   8.844845   2.093238   4.798785   9.231716
    33  H    8.588859   9.217919   2.866017   5.256286  10.003878
    34  H    9.448222  10.096606   3.419328   6.140184  10.964799
    35  H    6.058671   4.591115   3.430500   2.108523   6.150757
    36  H    5.935235   5.328001   2.926452   2.110728   6.423469
    37  H    8.966583   8.672425   3.223142   5.179452   9.955143
    38  H    9.566210   9.131611   3.833213   5.632827  10.432140
    39  H    7.210977   8.649587   2.746779   5.007477   9.118629
    40  H    8.801358  10.003501   3.433388   6.155468  10.634276
    41  H    8.129286   8.694292   2.819272   5.101872   9.596900
    42  H    4.547602   2.351622   4.823234   2.111970   3.960327
    43  H    3.591651   6.764499   3.886394   3.929207   6.169782
    44  H    2.096259   3.170757   7.530011   5.020140   0.998417
    45  H    4.477481   3.729555   9.600697   6.876117   2.075570
    46  H    4.921496   2.379834   9.050109   6.208135   2.094535
    47  H    5.760350   2.979565   9.388552   6.719485   3.446869
    48  H    6.317887   6.855759  11.793726   9.517985   5.366804
    49  H    7.223214   5.307498  10.947286   8.549064   5.441837
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.493187   0.000000
    13  C    2.869402   1.536765   0.000000
    14  C    1.555179   3.838884   4.210126   0.000000
    15  C    2.391459   2.517922   1.515323   3.667539   0.000000
    16  C    2.473608   2.467378   3.684508   2.846650   4.185661
    17  C    2.880721   3.832084   4.911218   2.463094   5.075983
    18  C    3.265578   1.530319   2.510873   4.721499   3.195676
    19  C    3.724603   5.676628   6.422893   2.432977   6.044472
    20  C    4.246504   4.956207   6.156723   3.720457   6.431316
    21  C    4.890891   6.540380   7.464918   3.724173   7.253163
    22  C    5.188497   6.312349   7.433903   4.312573   7.510159
    23  C    6.130738   7.958346   8.816264   4.849662   8.467058
    24  C    8.582850  10.345436  11.248618   7.288023  10.918223
    25  C    9.255399  10.960952  11.958947   8.092958  11.619010
    26  C   10.134012  11.624293  12.732026   9.058400  12.521856
    27  C    9.286733  11.129255  12.076403   8.178583  11.595847
    28  C   10.971358  12.407428  13.567863  10.000692  13.345259
    29  C   10.174735  11.929971  12.937557   9.190852  12.460702
    30  C   10.981919  12.544957  13.657452  10.051945  13.308514
    31  H    1.133416   2.891026   3.361869   2.226684   2.710794
    32  H    3.393440   1.134958   2.172363   4.524267   3.461824
    33  H    3.323971   2.179779   1.121335   4.377248   2.162998
    34  H    3.863042   2.176190   1.118889   5.278666   2.169277
    35  H    2.176686   4.657000   4.877782   1.126081   4.019078
    36  H    2.192412   4.126347   4.246796   1.129490   3.780812
    37  H    2.693880   2.850991   2.186963   4.079029   1.122800
    38  H    3.302546   3.501194   2.194329   4.336122   1.122752
    39  H    3.677659   2.189625   3.490905   4.953783   4.169999
    40  H    4.242244   2.165370   2.733067   5.729912   3.641644
    41  H    3.083613   2.196933   2.780949   4.579258   2.914299
    42  H    4.014806   6.250654   6.799427   2.604917   6.184331
    43  H    4.938969   4.627976   5.985928   4.928603   6.691048
    44  H    7.492316   8.895573   9.940640   6.352485   9.854286
    45  H    9.351494  11.019721  11.925198   8.027461  11.671575
    46  H    8.543940  10.500374  11.278226   7.170400  10.810358
    47  H    8.770929  10.773668  11.611703   7.615950  11.016749
    48  H   11.745810  13.035989  14.257379  10.827045  14.120825
    49  H   10.403148  12.227006  13.184522   9.476787  12.612213
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494243   0.000000
    18  C    3.348362   4.589493   0.000000
    19  C    3.753973   2.400876   6.359654   0.000000
    20  C    2.511867   1.380712   5.582151   2.770098   0.000000
    21  C    4.324239   2.831956   7.155520   1.381802   2.473725
    22  C    3.904286   2.523110   6.891142   2.460300   1.498915
    23  C    5.801453   4.312710   8.530124   2.429030   3.888563
    24  C    8.093941   6.603776  10.875811   4.877685   5.894805
    25  C    8.759810   7.303495  11.301904   5.687844   6.534640
    26  C    9.352511   7.945569  11.909352   6.650323   6.989459
    27  C    9.102524   7.679117  11.352424   5.896049   7.089523
    28  C   10.219015   8.867408  12.540638   7.650693   7.916133
    29  C    9.977533   8.615571  11.998888   6.985316   7.994390
    30  C   10.503721   9.167590  12.577024   7.789064   8.371662
    31  H    3.076817   3.383488   3.108608   4.006144   4.640161
    32  H    2.538816   4.027474   2.162221   6.143861   4.956401
    33  H    3.849518   5.043847   3.451257   6.566937   6.249515
    34  H    4.577487   5.886344   2.596784   7.471833   7.080622
    35  H    3.882190   3.369186   5.352650   2.577970   4.508255
    36  H    3.216469   2.945322   5.270308   2.954800   4.136197
    37  H    4.598333   5.443253   2.962540   6.324821   6.768091
    38  H    5.143373   5.978499   4.221520   6.766166   7.345459
    39  H    3.169114   4.309214   1.116245   6.196558   5.083602
    40  H    4.259832   5.596605   1.116415   7.446056   6.544991
    41  H    3.863372   4.880473   1.115752   6.289980   5.958296
    42  H    4.610278   3.390882   6.922846   1.113316   3.882403
    43  H    2.538270   2.539139   5.170729   4.627006   1.936670
    44  H    6.511712   5.077112   9.444737   3.995474   4.112975
    45  H    8.691763   7.217481  11.629811   5.643937   6.406543
    46  H    8.364551   6.874582  11.069403   4.860945   6.368768
    47  H    8.857649   7.440421  11.034001   5.440660   7.036764
    48  H   10.821380   9.516719  13.137504   8.490886   8.471361
    49  H   10.422704   9.106338  12.212141   7.413145   8.610602
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.450008   0.000000
    23  C    1.487351   2.590394   0.000000
    24  C    3.809925   4.411439   2.452846   0.000000
    25  C    4.604317   5.070990   3.341747   1.503388   0.000000
    26  C    5.430345   5.553569   4.372097   2.534049   1.411025
    27  C    5.039577   5.715274   3.772439   2.514961   1.396408
    28  C    6.481924   6.557582   5.490326   3.827764   2.448686
    29  C    6.141988   6.684760   5.007140   3.801458   2.428317
    30  C    6.783080   7.058477   5.744739   4.309620   2.806343
    31  H    5.134615   5.483481   6.285894   8.704543   9.212418
    32  H    6.849310   6.409335   8.316657  10.630999  11.281100
    33  H    7.582628   7.526369   8.935794  11.334353  12.161679
    34  H    8.491354   8.402426   9.853103  12.283898  12.942493
    35  H    3.954125   4.832904   4.809933   7.191402   7.941091
    36  H    4.170951   4.732193   5.247896   7.609679   8.576961
    37  H    7.522878   7.806254   8.694062  11.133912  11.706820
    38  H    8.029584   8.375643   9.180324  11.614156  12.384898
    39  H    6.806264   6.383603   8.181111  10.433240  10.763783
    40  H    8.231427   7.904765   9.623224  11.961629  12.386992
    41  H    7.194897   7.128109   8.476457  10.840344  11.214694
    42  H    2.162728   3.471209   2.605675   4.925007   5.757193
    43  H    4.398449   3.223504   5.768993   7.580337   8.131004
    44  H    2.645351   2.629067   2.057028   2.088305   2.831054
    45  H    4.518545   4.928758   3.293663   1.130065   2.148426
    46  H    4.050479   4.952186   2.576951   1.129484   2.153662
    47  H    4.801922   5.724481   3.494165   2.708684   2.158664
    48  H    7.265078   7.162583   6.375304   4.711482   3.445215
    49  H    6.730816   7.378552   5.635775   4.684502   3.426849
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418823   0.000000
    28  C    1.405455   2.807083   0.000000
    29  C    2.801662   1.390338   2.443525   0.000000
    30  C    2.419651   2.416368   1.404130   1.408053   0.000000
    31  H   10.091871   9.097918  10.808396   9.867057  10.695852
    32  H   11.846389  11.573864  12.658179  12.390632  12.909960
    33  H   12.934598  12.377802  13.857609  13.322581  14.032869
    34  H   13.685149  13.030254  14.471957  13.837739  14.537371
    35  H    9.020497   7.856509   9.916441   8.847662   9.828582
    36  H    9.554021   8.769310  10.596673   9.874718  10.733666
    37  H   12.605908  11.571250  13.330200  12.336305  13.195476
    38  H   13.345773  12.348706  14.210439  13.257575  14.160705
    39  H   11.267594  10.847853  11.836504  11.425549  11.906340
    40  H   12.961081  12.450201  13.576562  13.076276  13.625827
    41  H   11.905440  11.131934  12.491889  11.741042  12.407138
    42  H    6.886501   5.785125   7.874698   6.908875   7.874109
    43  H    8.359137   8.759945   9.187665   9.547481   9.744685
    44  H    3.231454   3.892543   4.478599   4.969138   5.205721
    45  H    2.678673   3.359116   4.047695   4.519032   4.787581
    46  H    3.412384   2.628130   4.569858   3.998162   4.789613
    47  H    3.416766   1.103496   3.910521   2.162348   3.418901
    48  H    2.178901   3.905997   1.098919   3.441916   2.180116
    49  H    3.900759   2.170245   3.434910   1.099144   2.173522
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.915166   0.000000
    33  H    4.080137   2.376948   0.000000
    34  H    4.157564   2.610040   1.813388   0.000000
    35  H    2.417741   5.471150   5.142133   5.886966   0.000000
    36  H    3.122167   4.665161   4.127029   5.357017   1.830706
    37  H    2.522429   3.915189   3.107999   2.487146   4.250952
    38  H    3.677760   4.310423   2.459847   2.604274   4.570177
    39  H    3.442246   2.512176   4.315447   3.657304   5.620486
    40  H    4.131622   2.459397   3.620754   2.353778   6.367410
    41  H    2.600068   3.112089   3.858378   2.875862   4.989745
    42  H    4.215678   6.842019   6.955827   7.851377   2.283811
    43  H    5.371155   4.227278   6.033089   6.725028   5.890524
    44  H    7.706752   9.028332   9.998078  10.944396   6.559625
    45  H    9.565268  11.217244  11.928317  12.974672   8.014984
    46  H    8.659238  10.873891  11.358312  12.332049   6.926906
    47  H    8.572989  11.297991  11.915109  12.577894   7.175642
    48  H   11.592461  13.218424  14.541125  15.138200  10.812833
    49  H    9.997975  12.768967  13.633998  14.053669   9.025931
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.451443   0.000000
    38  H    4.233378   1.837960   0.000000
    39  H    5.609841   3.928753   5.241610   0.000000
    40  H    6.179162   3.402564   4.505578   1.811674   0.000000
    41  H    5.247305   2.324762   3.932570   1.814431   1.814781
    42  H    3.062798   6.427568   6.786699   6.876608   8.009577
    43  H    5.236616   7.054071   7.643993   4.530241   5.910532
    44  H    6.682730  10.124988  10.642223   8.916868  10.483821
    45  H    8.237058  11.960929  12.346974  11.176803  12.695604
    46  H    7.450046  11.025234  11.428451  10.724130  12.170624
    47  H    8.192556  10.988026  11.709189  10.625369  12.144407
    48  H   11.418680  14.108922  15.017101  12.373213  14.142260
    49  H   10.215936  12.406847  13.389010  11.672621  13.284761
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.703670   0.000000
    43  H    5.862023   5.721631   0.000000
    44  H    9.578737   4.508402   5.624627   0.000000
    45  H   11.670302   5.753532   7.972472   2.403974   0.000000
    46  H   10.948563   4.654149   8.169703   2.982189   1.834441
    47  H   10.739610   5.142744   8.820598   4.177930   3.683714
    48  H   13.146887   8.800388   9.573323   5.123502   4.761264
    49  H   11.859848   7.227689  10.188485   5.882843   5.474020
                   46         47         48         49
    46  H    0.000000
    47  H    2.389931   0.000000
    48  H    5.535835   5.009420   0.000000
    49  H    4.696116   2.503003   4.344098   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.650988    1.783373   -0.910972
      2          9           0        7.415812   -0.546348    2.847522
      3          8           0       -5.297898   -2.002071   -0.396482
      4          8           0       -3.935093    2.351665    0.197108
      5          8           0       -1.292499    3.000827   -0.013353
      6          8           0        1.119162    2.152033   -0.581925
      7          8           0        1.815471   -1.978530   -1.273303
      8          7           0       -4.543832    0.156845    0.359055
      9          7           0       -1.954401   -0.581068   -0.621023
     10          7           0        2.788843    0.079144   -1.544468
     11          6           0       -4.226557   -1.248781    0.189675
     12          6           0       -5.854869    0.501329    0.897976
     13          6           0       -6.960534   -0.385150    0.303581
     14          6           0       -3.053732   -1.500434   -0.800140
     15          6           0       -6.541659   -1.841254    0.281086
     16          6           0       -3.616452    1.146099    0.084518
     17          6           0       -2.223502    0.763409   -0.297580
     18          6           0       -5.903061    0.439672    2.426293
     19          6           0       -0.682663   -0.968795   -0.921672
     20          6           0       -1.192589    1.681876   -0.299289
     21          6           0        0.398282   -0.108022   -0.919538
     22          6           0        0.222149    1.298065   -0.612260
     23          6           0        1.714402   -0.726872   -1.231091
     24          6           0        4.099863   -0.475129   -1.743588
     25          6           0        4.969807   -0.481173   -0.517482
     26          6           0        5.720175    0.658830   -0.159248
     27          6           0        5.052150   -1.623868    0.280906
     28          6           0        6.551485    0.645812    0.973914
     29          6           0        5.866735   -1.659469    1.407060
     30          6           0        6.619146   -0.520597    1.752691
     31          1           0       -3.998238   -1.693074    1.207076
     32          1           0       -6.066881    1.573679    0.592610
     33          1           0       -7.182021   -0.046416   -0.742170
     34          1           0       -7.891657   -0.264892    0.912237
     35          1           0       -2.694691   -2.555293   -0.637596
     36          1           0       -3.450726   -1.415130   -1.854118
     37          1           0       -6.454973   -2.253357    1.321921
     38          1           0       -7.252975   -2.468674   -0.319702
     39          1           0       -5.122884    1.101762    2.872346
     40          1           0       -6.905073    0.793079    2.769014
     41          1           0       -5.743877   -0.601332    2.794903
     42          1           0       -0.532863   -2.044191   -1.167758
     43          1           0       -2.217022    3.262719    0.150340
     44          1           0        2.737394    1.054557   -1.337684
     45          1           0        4.608336    0.143290   -2.541122
     46          1           0        3.993526   -1.533691   -2.122893
     47          1           0        4.451492   -2.509132    0.010310
     48          1           0        7.135319    1.536093    1.246237
     49          1           0        5.927745   -2.562348    2.030921
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3654054      0.0551441      0.0534403
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.6532779397 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330130998487     A.U. after   13 cycles
             Convg  =    0.4953D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000024191   -0.000228903   -0.000220091
      2        9           0.000252720   -0.000092943    0.000332732
      3        8          -0.000054144   -0.000013079   -0.000016670
      4        8           0.000257128   -0.000365265    0.000169752
      5        8           0.000422057    0.000130791   -0.000012141
      6        8           0.000046494    0.000433785    0.000203309
      7        8          -0.000017234    0.000383941   -0.000167895
      8        7          -0.000359357   -0.000630148   -0.000286410
      9        7          -0.000200195    0.000133377    0.000210346
     10        7           0.000921182    0.000280558   -0.000379739
     11        6           0.000236565    0.000384414   -0.000047749
     12        6          -0.000045133    0.000229267    0.000205605
     13        6          -0.000030622   -0.000136238    0.000206496
     14        6           0.000326206   -0.000242557    0.000098811
     15        6          -0.000161392    0.000056043    0.000024821
     16        6          -0.000229396    0.000494596   -0.000431115
     17        6           0.000015244    0.000224165    0.000132064
     18        6           0.000073881   -0.000058402    0.000141995
     19        6          -0.000234061    0.000468112   -0.000073059
     20        6           0.000419938   -0.000500456    0.000208338
     21        6          -0.000314089   -0.000203933    0.000032507
     22        6          -0.000302647   -0.000828305   -0.000605566
     23        6           0.000732813   -0.000199439    0.000394824
     24        6          -0.000558429   -0.000101222    0.000134065
     25        6          -0.000240842    0.000398202   -0.000140971
     26        6           0.000010894   -0.000241543   -0.000108613
     27        6          -0.000074340    0.000109666   -0.000028277
     28        6           0.000205080   -0.000330199    0.000092034
     29        6          -0.000169993    0.000405457    0.000044712
     30        6           0.000071825   -0.000057038    0.000030961
     31        1          -0.000031288    0.000034501    0.000126993
     32        1           0.000050574   -0.000088955   -0.000108102
     33        1           0.000014076   -0.000015659   -0.000084608
     34        1           0.000080425   -0.000050943   -0.000116784
     35        1           0.000007791   -0.000020004   -0.000044032
     36        1          -0.000035294    0.000068565   -0.000132267
     37        1           0.000013540    0.000052050    0.000014129
     38        1           0.000083830    0.000040379    0.000090558
     39        1          -0.000116722    0.000117688    0.000023956
     40        1           0.000034216   -0.000014876   -0.000019295
     41        1          -0.000010957   -0.000106355   -0.000055763
     42        1          -0.000167332    0.000022122    0.000010276
     43        1          -0.000617770    0.000241664    0.000034520
     44        1          -0.000451148   -0.000323832    0.000210067
     45        1           0.000076107    0.000051342   -0.000126378
     46        1          -0.000024763    0.000087920    0.000053947
     47        1           0.000093562    0.000023282    0.000001154
     48        1           0.000016318   -0.000008065   -0.000011963
     49        1          -0.000039507   -0.000013529   -0.000011482
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000921182 RMS     0.000245764

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000944594 RMS     0.000139982
 Search for a local minimum.
 Step number  11 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11
 DE= -1.31D-05 DEPred=-2.39D-05 R= 5.47D-01
 SS=  1.41D+00  RLast= 9.31D-02 DXNew= 1.8175D+00 2.7940D-01
 Trust test= 5.47D-01 RLast= 9.31D-02 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00091   0.00302   0.00521   0.00742   0.00779
     Eigenvalues ---    0.01014   0.01049   0.01142   0.01227   0.01293
     Eigenvalues ---    0.01438   0.01565   0.01583   0.01622   0.01628
     Eigenvalues ---    0.01716   0.01905   0.01985   0.02029   0.02150
     Eigenvalues ---    0.02155   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02159   0.02262   0.02417   0.03057
     Eigenvalues ---    0.03381   0.03877   0.04007   0.04304   0.04424
     Eigenvalues ---    0.04677   0.04793   0.04959   0.04992   0.05192
     Eigenvalues ---    0.05365   0.05496   0.05549   0.05759   0.05773
     Eigenvalues ---    0.06046   0.06158   0.06639   0.06842   0.07944
     Eigenvalues ---    0.08146   0.08610   0.09480   0.10322   0.10346
     Eigenvalues ---    0.11741   0.12107   0.13460   0.14963   0.15342
     Eigenvalues ---    0.15757   0.15847   0.15982   0.15988   0.16000
     Eigenvalues ---    0.16001   0.16012   0.16063   0.17082   0.17853
     Eigenvalues ---    0.19681   0.20492   0.21651   0.22271   0.22364
     Eigenvalues ---    0.22496   0.23502   0.23540   0.24142   0.24636
     Eigenvalues ---    0.24863   0.24921   0.24956   0.24968   0.24999
     Eigenvalues ---    0.25002   0.25085   0.25442   0.25511   0.28123
     Eigenvalues ---    0.28687   0.29283   0.29792   0.30866   0.31930
     Eigenvalues ---    0.32282   0.33212   0.33841   0.33861   0.33897
     Eigenvalues ---    0.33938   0.33969   0.34063   0.34117   0.34140
     Eigenvalues ---    0.34189   0.34220   0.34237   0.34263   0.34351
     Eigenvalues ---    0.34809   0.35177   0.35276   0.35309   0.35380
     Eigenvalues ---    0.36079   0.37267   0.38773   0.39215   0.40735
     Eigenvalues ---    0.41938   0.42383   0.42585   0.42880   0.44491
     Eigenvalues ---    0.45391   0.46449   0.46468   0.46968   0.47334
     Eigenvalues ---    0.48589   0.50465   0.52621   0.53916   0.57073
     Eigenvalues ---    0.57259   0.68964   0.82935   0.90393   0.96515
     Eigenvalues ---    1.024141000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-8.11649456D-06.
 DIIS coeffs:      0.80581      0.28555     -0.13941      0.03634      0.01171
 Iteration  1 RMS(Cart)=  0.00631242 RMS(Int)=  0.00001342
 Iteration  2 RMS(Cart)=  0.00002298 RMS(Int)=  0.00000206
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000206
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55950  -0.00031  -0.00003  -0.00004  -0.00008   2.55942
    R2        2.55916  -0.00043  -0.00003  -0.00021  -0.00023   2.55893
    R3        2.71147  -0.00006  -0.00004  -0.00004  -0.00008   2.71140
    R4        2.69371  -0.00014  -0.00002  -0.00017  -0.00019   2.69352
    R5        2.36601  -0.00018  -0.00001  -0.00017  -0.00018   2.36583
    R6        3.67598   0.00034   0.00044   0.00304   0.00348   3.67946
    R7        2.55733   0.00022  -0.00002   0.00011   0.00009   2.55742
    R8        1.84200  -0.00027  -0.00005  -0.00034  -0.00039   1.84161
    R9        2.34114   0.00032  -0.00003   0.00005   0.00002   2.34116
   R10        3.96136   0.00016   0.00002   0.00432   0.00434   3.96570
   R11        2.37433  -0.00034  -0.00004   0.00009   0.00004   2.37437
   R12        2.74182  -0.00036   0.00011  -0.00082  -0.00071   2.74112
   R13        2.75662   0.00003   0.00018  -0.00073  -0.00056   2.75606
   R14        2.61441   0.00014   0.00017  -0.00027  -0.00010   2.61430
   R15        2.72923   0.00017   0.00005  -0.00013  -0.00008   2.72915
   R16        2.66220  -0.00007   0.00000  -0.00004  -0.00004   2.66216
   R17        2.57588  -0.00012  -0.00006  -0.00020  -0.00026   2.57563
   R18        2.60638  -0.00022   0.00007  -0.00059  -0.00052   2.60586
   R19        2.71598   0.00033   0.00010   0.00003   0.00013   2.71611
   R20        1.88673  -0.00025   0.00002  -0.00054  -0.00053   1.88621
   R21        2.93886  -0.00018   0.00016  -0.00059  -0.00044   2.93842
   R22        2.14184  -0.00012   0.00001  -0.00039  -0.00038   2.14147
   R23        2.90406   0.00009   0.00000   0.00003   0.00003   2.90409
   R24        2.89188  -0.00010   0.00010  -0.00056  -0.00047   2.89142
   R25        2.14476  -0.00012   0.00000  -0.00024  -0.00024   2.14452
   R26        2.86355  -0.00019   0.00000  -0.00030  -0.00030   2.86324
   R27        2.11902  -0.00008   0.00000  -0.00031  -0.00031   2.11870
   R28        2.11439   0.00012   0.00004  -0.00001   0.00003   2.11443
   R29        2.12799   0.00003   0.00000  -0.00007  -0.00007   2.12792
   R30        2.13443  -0.00014  -0.00004  -0.00026  -0.00031   2.13412
   R31        2.12179  -0.00002   0.00001  -0.00016  -0.00015   2.12163
   R32        2.12169   0.00006   0.00003  -0.00019  -0.00016   2.12153
   R33        2.82371  -0.00023   0.00003  -0.00063  -0.00060   2.82311
   R34        2.60917  -0.00045  -0.00003  -0.00048  -0.00051   2.60866
   R35        2.10940   0.00015   0.00003   0.00006   0.00009   2.10949
   R36        2.10972   0.00003   0.00000   0.00002   0.00002   2.10974
   R37        2.10847   0.00012   0.00001   0.00005   0.00006   2.10852
   R38        2.61123  -0.00063  -0.00001  -0.00003  -0.00004   2.61119
   R39        2.10386   0.00000   0.00001  -0.00012  -0.00010   2.10376
   R40        2.83254   0.00019  -0.00003   0.00059   0.00056   2.83310
   R41        2.74012  -0.00046  -0.00008  -0.00044  -0.00052   2.73960
   R42        2.81069  -0.00094  -0.00010  -0.00062  -0.00073   2.80996
   R43        2.84099  -0.00008  -0.00003   0.00001  -0.00002   2.84097
   R44        2.13551  -0.00012  -0.00002  -0.00024  -0.00026   2.13525
   R45        2.13442  -0.00008  -0.00003  -0.00015  -0.00018   2.13423
   R46        2.66645  -0.00063  -0.00004  -0.00030  -0.00034   2.66611
   R47        2.63883  -0.00016  -0.00009   0.00016   0.00007   2.63890
   R48        2.65593  -0.00045  -0.00009  -0.00006  -0.00015   2.65577
   R49        2.62736  -0.00015  -0.00006   0.00009   0.00003   2.62739
   R50        2.08531   0.00003  -0.00003   0.00008   0.00005   2.08536
   R51        2.65342  -0.00038  -0.00005  -0.00004  -0.00010   2.65333
   R52        2.07666  -0.00001  -0.00001  -0.00005  -0.00006   2.07660
   R53        2.66083  -0.00050  -0.00005  -0.00012  -0.00018   2.66066
   R54        2.07708   0.00002  -0.00001  -0.00002  -0.00003   2.07705
    A1        1.98022  -0.00003   0.00019  -0.00025  -0.00006   1.98016
    A2        1.94697   0.00032  -0.00004   0.00041   0.00036   1.94734
    A3        2.05832  -0.00007   0.00031  -0.00068  -0.00037   2.05795
    A4        2.12114   0.00014  -0.00026   0.00132   0.00107   2.12221
    A5        2.10238  -0.00006  -0.00020  -0.00014  -0.00035   2.10203
    A6        2.08357  -0.00002   0.00009   0.00001   0.00010   2.08367
    A7        2.09640   0.00007   0.00004  -0.00027  -0.00023   2.09618
    A8        2.09476  -0.00005  -0.00001  -0.00012  -0.00013   2.09463
    A9        2.11380  -0.00006  -0.00009  -0.00012  -0.00021   2.11358
   A10        2.07571   0.00032  -0.00002   0.00174   0.00172   2.07743
   A11        2.04032  -0.00027  -0.00021  -0.00071  -0.00092   2.03941
   A12        1.97472   0.00011   0.00021  -0.00017   0.00004   1.97475
   A13        1.79069  -0.00019  -0.00005  -0.00115  -0.00121   1.78948
   A14        1.88737   0.00006  -0.00002   0.00049   0.00047   1.88784
   A15        1.97793   0.00003  -0.00033   0.00108   0.00076   1.97869
   A16        1.89549  -0.00003   0.00014  -0.00028  -0.00014   1.89535
   A17        1.93475   0.00002   0.00006   0.00000   0.00006   1.93481
   A18        1.94712   0.00000   0.00008   0.00013   0.00021   1.94734
   A19        1.96898  -0.00010   0.00010  -0.00100  -0.00090   1.96808
   A20        1.86671   0.00008  -0.00009   0.00091   0.00082   1.86752
   A21        1.91812   0.00007  -0.00002   0.00001  -0.00001   1.91810
   A22        1.88237  -0.00004  -0.00001  -0.00012  -0.00013   1.88225
   A23        1.87642  -0.00001  -0.00007   0.00013   0.00007   1.87649
   A24        1.94031  -0.00004   0.00004  -0.00020  -0.00015   1.94016
   A25        1.90558   0.00001   0.00004   0.00005   0.00009   1.90567
   A26        1.90322   0.00006  -0.00003  -0.00007  -0.00010   1.90312
   A27        1.90819   0.00002   0.00004   0.00035   0.00039   1.90858
   A28        1.91919  -0.00006  -0.00008  -0.00029  -0.00037   1.91882
   A29        1.88649   0.00001  -0.00001   0.00017   0.00016   1.88665
   A30        1.97370  -0.00005   0.00000   0.00038   0.00038   1.97409
   A31        1.91316   0.00005   0.00016  -0.00035  -0.00020   1.91296
   A32        1.91261  -0.00001  -0.00022   0.00004  -0.00019   1.91242
   A33        1.87566   0.00000   0.00013  -0.00026  -0.00013   1.87553
   A34        1.89297  -0.00001  -0.00004  -0.00018  -0.00023   1.89274
   A35        1.89390   0.00002  -0.00002   0.00038   0.00036   1.89426
   A36        1.93549   0.00004   0.00006   0.00000   0.00006   1.93555
   A37        1.90908   0.00000   0.00004  -0.00006  -0.00002   1.90906
   A38        1.80842   0.00005  -0.00004   0.00007   0.00003   1.80845
   A39        1.93935  -0.00005   0.00002  -0.00017  -0.00015   1.93921
   A40        1.94959  -0.00009  -0.00010  -0.00020  -0.00030   1.94929
   A41        1.91755   0.00007   0.00001   0.00038   0.00039   1.91794
   A42        2.09447   0.00015  -0.00004   0.00006   0.00003   2.09450
   A43        2.10232  -0.00001  -0.00002   0.00039   0.00037   2.10269
   A44        2.08575  -0.00014   0.00020  -0.00050  -0.00029   2.08546
   A45        2.07282   0.00007   0.00019  -0.00036  -0.00017   2.07265
   A46        2.08512  -0.00010  -0.00006  -0.00008  -0.00014   2.08498
   A47        2.12467   0.00002  -0.00013   0.00041   0.00028   2.12495
   A48        1.93175  -0.00009  -0.00009  -0.00013  -0.00022   1.93154
   A49        1.89873   0.00003   0.00007   0.00005   0.00013   1.89886
   A50        1.94232   0.00000  -0.00001   0.00014   0.00013   1.94245
   A51        1.89323   0.00003  -0.00002   0.00013   0.00012   1.89335
   A52        1.89829   0.00005   0.00006  -0.00013  -0.00007   1.89822
   A53        1.89862  -0.00001  -0.00001  -0.00007  -0.00009   1.89853
   A54        2.15593   0.00012   0.00007   0.00027   0.00034   2.15627
   A55        2.03649   0.00012   0.00001   0.00035   0.00035   2.03684
   A56        2.09071  -0.00024  -0.00007  -0.00062  -0.00069   2.09002
   A57        2.20552   0.00002  -0.00001   0.00003   0.00002   2.20554
   A58        1.94267  -0.00006  -0.00005  -0.00022  -0.00027   1.94240
   A59        2.13489   0.00003   0.00006   0.00017   0.00022   2.13511
   A60        2.10525   0.00006  -0.00005  -0.00007  -0.00013   2.10512
   A61        2.01828  -0.00022  -0.00003  -0.00021  -0.00024   2.01804
   A62        2.15958   0.00015   0.00008   0.00028   0.00037   2.15994
   A63        2.09645  -0.00016  -0.00009  -0.00053  -0.00061   2.09583
   A64        2.19650   0.00023   0.00008   0.00073   0.00082   2.19732
   A65        1.99018  -0.00007   0.00000  -0.00019  -0.00018   1.99000
   A66        2.10816   0.00005  -0.00002  -0.00007  -0.00009   2.10807
   A67        2.08600   0.00001  -0.00001   0.00022   0.00021   2.08621
   A68        2.08722  -0.00005   0.00007  -0.00003   0.00004   2.08726
   A69        2.00028  -0.00008   0.00004  -0.00039  -0.00035   1.99993
   A70        1.87252   0.00000  -0.00008   0.00036   0.00028   1.87280
   A71        1.89873   0.00001  -0.00001  -0.00024  -0.00025   1.89848
   A72        1.89379   0.00005  -0.00007   0.00043   0.00036   1.89415
   A73        1.90138   0.00001   0.00009  -0.00030  -0.00021   1.90117
   A74        1.89467   0.00001   0.00003   0.00018   0.00021   1.89488
   A75        2.10776  -0.00001  -0.00010   0.00026   0.00016   2.10793
   A76        2.09868  -0.00001   0.00007  -0.00028  -0.00020   2.09847
   A77        2.07673   0.00002   0.00002   0.00001   0.00004   2.07676
   A78        2.09755  -0.00007  -0.00005   0.00004  -0.00001   2.09754
   A79        2.07760   0.00003   0.00004  -0.00001   0.00002   2.07763
   A80        2.10803   0.00005   0.00001  -0.00002  -0.00001   2.10801
   A81        2.11602  -0.00008  -0.00004  -0.00001  -0.00005   2.11597
   A82        2.07622  -0.00001   0.00002  -0.00026  -0.00024   2.07598
   A83        2.09093   0.00008   0.00001   0.00027   0.00028   2.09121
   A84        2.07530   0.00002  -0.00003   0.00009   0.00006   2.07536
   A85        2.10196   0.00000   0.00003  -0.00006  -0.00003   2.10193
   A86        2.10591  -0.00002   0.00000  -0.00003  -0.00003   2.10588
   A87        2.08425  -0.00007   0.00001  -0.00007  -0.00006   2.08420
   A88        2.10981   0.00006  -0.00002   0.00015   0.00013   2.10994
   A89        2.08911   0.00001   0.00001  -0.00008  -0.00007   2.08904
   A90        2.08579   0.00000  -0.00002   0.00008   0.00006   2.08585
   A91        2.09141  -0.00006   0.00001  -0.00007  -0.00007   2.09135
   A92        2.10598   0.00006   0.00001   0.00000   0.00001   2.10599
    D1       -0.91848  -0.00005   0.00084  -0.00130  -0.00046  -0.91894
    D2       -3.05591  -0.00002   0.00116  -0.00177  -0.00061  -3.05652
    D3        1.18181   0.00003   0.00113  -0.00142  -0.00029   1.18152
    D4        1.02330  -0.00003  -0.00015  -0.00010  -0.00024   1.02305
    D5       -1.12163   0.00002  -0.00024   0.00015  -0.00009  -1.12172
    D6        3.11739  -0.00009  -0.00025  -0.00029  -0.00055   3.11685
    D7       -0.06194   0.00002   0.00039  -0.00046  -0.00007  -0.06202
    D8        3.09561   0.00008   0.00059   0.00085   0.00144   3.09704
    D9        0.77523   0.00004  -0.00125   0.00211   0.00086   0.77608
   D10        2.80457  -0.00010  -0.00141   0.00126  -0.00015   2.80442
   D11       -1.32043  -0.00008  -0.00145   0.00180   0.00034  -1.32009
   D12       -2.42170   0.00011  -0.00392   0.01241   0.00848  -2.41322
   D13       -0.39235  -0.00003  -0.00408   0.01155   0.00747  -0.38488
   D14        1.76582  -0.00002  -0.00412   0.01209   0.00797   1.77379
   D15       -0.71799   0.00001   0.00097  -0.00167  -0.00070  -0.71869
   D16        1.45116   0.00003   0.00107  -0.00232  -0.00125   1.44992
   D17       -2.77250   0.00001   0.00099  -0.00214  -0.00116  -2.77366
   D18        2.47832  -0.00006   0.00361  -0.01189  -0.00828   2.47004
   D19       -1.63572  -0.00005   0.00372  -0.01255  -0.00883  -1.64454
   D20        0.42380  -0.00006   0.00363  -0.01237  -0.00874   0.41507
   D21        3.09920  -0.00015  -0.00045  -0.00838  -0.00883   3.09038
   D22       -0.08086   0.00007   0.00480  -0.00994  -0.00514  -0.08600
   D23       -0.09910  -0.00008  -0.00316   0.00215  -0.00101  -0.10011
   D24        3.00402   0.00014   0.00208   0.00060   0.00267   3.00670
   D25       -0.65243   0.00003   0.00080  -0.00179  -0.00099  -0.65342
   D26       -2.74486   0.00002   0.00052  -0.00146  -0.00094  -2.74580
   D27        1.46166  -0.00003   0.00058  -0.00174  -0.00116   1.46051
   D28        2.62847   0.00002  -0.00023   0.00130   0.00107   2.62954
   D29        0.53604   0.00002  -0.00051   0.00163   0.00112   0.53716
   D30       -1.54062  -0.00003  -0.00045   0.00135   0.00090  -1.53971
   D31        0.18448   0.00004  -0.00027   0.00384   0.00357   0.18805
   D32       -2.99301   0.00004  -0.00028   0.00303   0.00276  -2.99025
   D33       -3.09629   0.00006   0.00076   0.00074   0.00150  -3.09479
   D34        0.00941   0.00005   0.00076  -0.00007   0.00069   0.01010
   D35        3.01202  -0.00003   0.00025  -0.00245  -0.00221   3.00982
   D36       -0.14143   0.00000   0.00079  -0.00274  -0.00194  -0.14338
   D37        0.01064  -0.00004  -0.00080   0.00065  -0.00015   0.01049
   D38        3.14037   0.00000  -0.00025   0.00037   0.00011   3.14048
   D39       -0.15479   0.00006  -0.00043   0.00337   0.00293  -0.15186
   D40        3.05183  -0.00017  -0.00129   0.00126  -0.00003   3.05180
   D41       -2.94064   0.00016   0.00067   0.00055   0.00122  -2.93942
   D42        0.26598  -0.00008  -0.00018  -0.00156  -0.00175   0.26423
   D43       -1.63246   0.00007   0.00152   0.00043   0.00195  -1.63051
   D44        2.54687   0.00005   0.00165  -0.00013   0.00152   2.54839
   D45        0.50039   0.00004   0.00166  -0.00041   0.00125   0.50164
   D46        1.16028   0.00009   0.00047   0.00367   0.00414   1.16443
   D47       -0.94358   0.00007   0.00060   0.00311   0.00371  -0.93986
   D48       -2.99005   0.00006   0.00061   0.00283   0.00344  -2.98661
   D49        2.88192  -0.00002   0.00130  -0.00621  -0.00491   2.87702
   D50       -1.28748   0.00001   0.00159  -0.00660  -0.00500  -1.29248
   D51        0.75676   0.00003   0.00161  -0.00638  -0.00476   0.75199
   D52        0.74667  -0.00005   0.00126  -0.00583  -0.00457   0.74210
   D53        2.86046  -0.00002   0.00155  -0.00622  -0.00467   2.85579
   D54       -1.37850   0.00000   0.00158  -0.00600  -0.00442  -1.38292
   D55       -1.38986  -0.00005   0.00127  -0.00625  -0.00498  -1.39484
   D56        0.72393  -0.00001   0.00156  -0.00664  -0.00508   0.71885
   D57        2.76816   0.00001   0.00159  -0.00642  -0.00484   2.76333
   D58        0.78484  -0.00004  -0.00032   0.00042   0.00009   0.78494
   D59       -1.32183  -0.00005  -0.00042   0.00007  -0.00035  -1.32219
   D60        2.90368  -0.00009  -0.00041  -0.00012  -0.00053   2.90315
   D61       -1.41262   0.00004  -0.00049   0.00162   0.00113  -1.41149
   D62        2.76389   0.00003  -0.00059   0.00127   0.00068   2.76457
   D63        0.70622  -0.00001  -0.00058   0.00108   0.00050   0.70672
   D64        2.82990   0.00004  -0.00039   0.00152   0.00113   2.83103
   D65        0.72323   0.00003  -0.00049   0.00117   0.00068   0.72391
   D66       -1.33444  -0.00001  -0.00048   0.00098   0.00050  -1.33394
   D67        0.98412   0.00003  -0.00009   0.00262   0.00253   0.98665
   D68        3.06266   0.00003  -0.00012   0.00274   0.00262   3.06528
   D69       -1.12894   0.00003  -0.00010   0.00277   0.00268  -1.12627
   D70       -3.11408   0.00001   0.00007   0.00206   0.00213  -3.11195
   D71       -1.03555   0.00001   0.00004   0.00218   0.00222  -1.03333
   D72        1.05604   0.00001   0.00007   0.00221   0.00228   1.05831
   D73       -1.06969  -0.00001   0.00001   0.00200   0.00201  -1.06769
   D74        1.00884  -0.00001  -0.00002   0.00212   0.00210   1.01094
   D75        3.10042  -0.00001   0.00001   0.00215   0.00215   3.10258
   D76       -0.94872   0.00003  -0.00010   0.00058   0.00048  -0.94824
   D77        1.17859   0.00002   0.00002   0.00039   0.00040   1.17900
   D78       -2.95643   0.00000  -0.00003   0.00061   0.00058  -2.95584
   D79        1.15642   0.00004   0.00000   0.00074   0.00075   1.15716
   D80       -2.99945   0.00002   0.00011   0.00056   0.00067  -2.99878
   D81       -0.85129   0.00001   0.00007   0.00078   0.00085  -0.85044
   D82       -3.05819   0.00002  -0.00004   0.00099   0.00095  -3.05724
   D83       -0.93088   0.00001   0.00007   0.00080   0.00088  -0.93000
   D84        1.21729   0.00000   0.00003   0.00103   0.00106   1.21834
   D85       -2.96791   0.00012   0.00278   0.00016   0.00294  -2.96497
   D86        0.21043   0.00013   0.00278   0.00100   0.00378   0.21421
   D87        0.21233  -0.00011  -0.00249   0.00174  -0.00075   0.21158
   D88       -2.89252  -0.00010  -0.00249   0.00257   0.00009  -2.89243
   D89        3.14045  -0.00001  -0.00019   0.00057   0.00038   3.14083
   D90       -0.01874  -0.00008  -0.00041  -0.00088  -0.00130  -0.02003
   D91       -0.03814  -0.00002  -0.00019  -0.00028  -0.00047  -0.03861
   D92        3.08586  -0.00008  -0.00041  -0.00173  -0.00214   3.08372
   D93       -0.02096   0.00005   0.00045  -0.00024   0.00022  -0.02074
   D94        3.10802   0.00006   0.00060  -0.00034   0.00026   3.10827
   D95        3.13285   0.00001  -0.00011   0.00005  -0.00006   3.13279
   D96       -0.02136   0.00002   0.00004  -0.00006  -0.00002  -0.02138
   D97        0.00421  -0.00014  -0.00130  -0.00168  -0.00298   0.00123
   D98        3.13495   0.00004  -0.00011  -0.00003  -0.00015   3.13480
   D99       -3.12217  -0.00008  -0.00111  -0.00043  -0.00154  -3.12371
   D100       0.00857   0.00009   0.00008   0.00122   0.00129   0.00986
   D101       3.14084   0.00011   0.00118   0.00109   0.00228  -3.14007
   D102       0.01083  -0.00007  -0.00008  -0.00066  -0.00074   0.01009
   D103       0.01293   0.00010   0.00103   0.00121   0.00224   0.01517
   D104      -3.11708  -0.00008  -0.00024  -0.00053  -0.00077  -3.11785
   D105      -0.18666  -0.00014  -0.00039  -0.00242  -0.00281  -0.18948
   D106       2.89074   0.00009   0.00045  -0.00035   0.00010   2.89084
   D107       2.94187  -0.00013  -0.00024  -0.00254  -0.00278   2.93909
   D108      -0.26391   0.00010   0.00060  -0.00047   0.00013  -0.26378
   D109      -1.47508  -0.00006   0.00196  -0.00998  -0.00803  -1.48311
   D110       1.67336  -0.00005   0.00198  -0.00984  -0.00785   1.66551
   D111       0.61698  -0.00007   0.00182  -0.00947  -0.00764   0.60934
   D112      -2.51776  -0.00006   0.00185  -0.00932  -0.00747  -2.52523
   D113       2.67670  -0.00002   0.00187  -0.00917  -0.00730   2.66939
   D114      -0.45805  -0.00002   0.00190  -0.00903  -0.00713  -0.46518
   D115       0.01504   0.00003   0.00017   0.00047   0.00064   0.01568
   D116      -3.12217   0.00003   0.00015   0.00053   0.00068  -3.12149
   D117      -3.13332   0.00002   0.00014   0.00033   0.00047  -3.13285
   D118       0.01266   0.00002   0.00012   0.00038   0.00050   0.01317
   D119       3.12324  -0.00003  -0.00016  -0.00061  -0.00077   3.12248
   D120      -0.02531  -0.00004  -0.00023  -0.00094  -0.00117  -0.02648
   D121      -0.01162  -0.00002  -0.00013  -0.00046  -0.00059  -0.01222
   D122       3.12301  -0.00004  -0.00020  -0.00080  -0.00100   3.12201
   D123       3.13948  -0.00001  -0.00004  -0.00001  -0.00005   3.13943
   D124       0.00167   0.00000  -0.00004   0.00013   0.00009   0.00175
   D125      -0.00645  -0.00001  -0.00002  -0.00007  -0.00009  -0.00654
   D126       3.13892   0.00000  -0.00002   0.00008   0.00005   3.13897
   D127       0.00438   0.00001   0.00004   0.00022   0.00027   0.00464
   D128      -3.14072   0.00002   0.00007   0.00045   0.00052  -3.14020
   D129      -3.13020   0.00003   0.00011   0.00056   0.00067  -3.12952
   D130       0.00789   0.00003   0.00014   0.00079   0.00093   0.00882
   D131      -3.14108  -0.00001  -0.00005  -0.00018  -0.00023  -3.14131
   D132      -0.00097  -0.00001  -0.00006  -0.00018  -0.00025  -0.00122
   D133      -0.00327  -0.00001  -0.00005  -0.00032  -0.00037  -0.00365
   D134       3.13684  -0.00002  -0.00006  -0.00032  -0.00039   3.13645
   D135      -3.14103   0.00001   0.00004   0.00011   0.00014  -3.14089
   D136       0.00204   0.00001   0.00005   0.00011   0.00016   0.00221
   D137       0.00402   0.00000   0.00001  -0.00012  -0.00011   0.00392
   D138      -3.13609   0.00000   0.00003  -0.00012  -0.00009  -3.13618
         Item               Value     Threshold  Converged?
 Maximum Force            0.000945     0.000450     NO 
 RMS     Force            0.000140     0.000300     YES
 Maximum Displacement     0.029388     0.001800     NO 
 RMS     Displacement     0.006311     0.001200     NO 
 Predicted change in Energy=-9.759323D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.552216    1.598371    1.408756
      2          9           0       -7.378188    0.171231   -2.750054
      3          8           0        5.362751   -2.044352   -0.103695
      4          8           0        4.038095    2.338955    0.293364
      5          8           0        1.404895    2.945432    0.685909
      6          8           0       -1.006440    2.009883    1.093863
      7          8           0       -1.737771   -2.166165    0.858868
      8          7           0        4.618040    0.230779   -0.364497
      9          7           0        2.036937   -0.686458    0.472855
     10          7           0       -2.684489   -0.214086    1.598349
     11          6           0        4.291186   -1.176018   -0.499194
     12          6           0        5.925148    0.675978   -0.833893
     13          6           0        7.030544   -0.323983   -0.459903
     14          6           0        3.128772   -1.630714    0.428117
     15          6           0        6.599826   -1.748042   -0.746704
     16          6           0        3.706420    1.141722    0.138503
     17          6           0        2.315789    0.694249    0.451101
     18          6           0        5.953441    0.944333   -2.339983
     19          6           0        0.765661   -1.121720    0.701043
     20          6           0        1.295202    1.596604    0.674205
     21          6           0       -0.305990   -0.274305    0.907845
     22          6           0       -0.119353    1.163336    0.916993
     23          6           0       -1.623366   -0.937667    1.096368
     24          6           0       -3.998039   -0.790085    1.691359
     25          6           0       -4.884656   -0.520214    0.507629
     26          6           0       -5.635936    0.671111    0.425118
     27          6           0       -4.981782   -1.454530   -0.525657
     28          6           0       -6.483187    0.912698   -0.669816
     29          6           0       -5.812428   -1.236534   -1.619088
     30          6           0       -6.565896   -0.049224   -1.689279
     31          1           0        4.047292   -1.387955   -1.585371
     32          1           0        6.150393    1.656082   -0.308057
     33          1           0        7.267724   -0.220091    0.630956
     34          1           0        7.955005   -0.080492   -1.041310
     35          1           0        2.756378   -2.620894    0.042314
     36          1           0        3.540378   -1.782746    1.468717
     37          1           0        6.497665   -1.925000   -1.850672
     38          1           0        7.312823   -2.494111   -0.304664
     39          1           0        5.174805    1.693058   -2.621491
     40          1           0        6.954821    1.355293   -2.613399
     41          1           0        5.778264    0.008439   -2.921692
     42          1           0        0.607370   -2.223663    0.705260
     43          1           0        2.329257    3.230819    0.568318
     44          1           0       -2.627002    0.782271    1.614140
     45          1           0       -4.489247   -0.359627    2.613398
     46          1           0       -3.896549   -1.906810    1.826044
     47          1           0       -4.379598   -2.377556   -0.469420
     48          1           0       -7.067642    1.841509   -0.727049
     49          1           0       -5.885509   -1.976413   -2.428607
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760945   0.000000
     3  O   11.605751  13.200135   0.000000
     4  O    9.683317  12.012199   4.596276   0.000000
     5  O    7.123094   9.830797   6.417636   2.730503   0.000000
     6  O    4.575213   7.665214   7.644447   5.118244   2.618437
     7  O    5.387402   7.092393   7.166504   7.346872   6.002889
     8  N   10.413877  12.231268   2.408077   2.283314   4.335550
     9  N    7.980702   9.988361   3.638314   3.631801   3.692627
    10  N    3.397765   6.409983   8.426441   7.308498   5.247681
    11  C   10.403368  11.960591   1.434809   3.612096   5.169284
    12  C   11.730736  13.450100   2.872225   2.756297   5.281374
    13  C   12.865192  14.597999   2.422413   4.075954   6.606806
    14  C    9.313871  11.124027   2.333363   4.074715   4.896869
    15  C   12.787361  14.250680   1.425347   4.934344   7.146215
    16  C    9.356517  11.495832   3.599050   1.251941   2.974902
    17  C    7.977471  10.222237   4.134213   2.386688   2.439813
    18  C   12.118620  13.360321   3.779172   3.542321   5.818049
    19  C    6.914862   8.938907   4.757320   4.780304   4.117108
    20  C    6.886705   9.433182   5.514223   2.866982   1.353331
    21  C    5.592916   7.974629   6.024194   5.106642   3.652819
    22  C    5.472393   8.192813   6.433082   4.365246   2.356395
    23  C    4.686676   7.010177   7.174311   6.590388   4.941386
    24  C    2.863574   5.663539   9.613521   8.736402   6.645051
    25  C    2.397095   4.160324  10.378153   9.372099   7.183379
    26  C    1.354387   3.656096  11.341274   9.817634   7.403637
    27  C    3.658900   3.651548  10.369923   9.819343   7.849662
    28  C    2.378511   2.382895  12.222556  10.661112   8.257834
    29  C    4.155988   2.390082  11.306353  10.652436   8.653993
    30  C    3.652387   1.354128  12.197837  11.048932   8.839852
    31  H   10.489685  11.590045   2.087260   4.173678   5.560505
    32  H   11.828011  13.827170   3.788846   2.299963   5.016986
    33  H   12.971609  15.036193   2.737985   4.134391   6.663056
    34  H   13.829911  15.430164   3.384620   4.793461   7.419127
    35  H    9.418179  10.876704   2.673369   5.128930   5.764087
    36  H    9.701073  11.867230   2.421149   4.314812   5.246784
    37  H   12.970645  14.062090   2.086673   5.369142   7.489436
    38  H   13.608580  15.129764   2.011330   5.868561   8.091568
    39  H   11.459530  12.645557   4.510306   3.194632   5.169097
    40  H   13.140121  14.382483   4.515627   4.233693   6.649485
    41  H   12.233579  13.158579   3.511084   4.335445   6.384910
    42  H    7.283086   9.024624   4.827029   5.723375   5.230292
    43  H    8.092518  10.705473   6.122183   1.947087   0.974536
    44  H    3.043859   6.480225   8.647365   6.970742   4.668733
    45  H    2.532750   6.115096  10.357740   9.240156   7.027058
    46  H    3.898930   6.113979   9.459252   9.128757   7.276638
    47  H    4.550888   4.548533   9.754903   9.679095   7.945397
    48  H    2.630075   2.641744  13.038526  11.163606   8.660195
    49  H    5.255046   2.635108  11.486217  11.158380   9.331385
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246109   0.000000
     8  N    6.076743   6.902050   0.000000
     9  N    4.113156   4.072709   2.864363   0.000000
    10  N    2.831323   2.292099   7.574800   4.876652   0.000000
    11  C    6.383779   6.258838   1.450536   2.503236   7.347451
    12  C    7.317272   8.346469   1.458447   4.322269   8.990766
    13  C    8.512005   9.056276   2.477304   5.092890   9.931281
    14  C    5.549518   4.914824   2.512233   1.444204   6.096744
    15  C    8.681300   8.501071   2.826533   4.840892   9.697979
    16  C    4.886458   6.410949   1.383429   2.498241   6.694258
    17  C    3.630598   4.977910   2.486034   1.408753   5.209993
    18  C    7.833687   8.891715   2.488976   5.090240   9.563798
    19  C    3.619612   2.717157   4.219652   1.362963   3.678653
    20  C    2.375809   4.836472   3.739737   2.408960   4.468846
    21  C    2.396403   2.373084   5.110777   2.418345   2.477434
    22  C    1.238890   3.702463   4.995475   2.875515   2.990227
    23  C    3.011420   1.256464   6.515715   3.721518   1.378961
    24  C    4.140831   2.774066   8.916587   6.157631   1.437303
    25  C    4.667506   3.568670   9.572138   6.923676   2.474696
    26  C    4.865363   4.840863  10.293755   7.792191   3.297132
    27  C    5.516189   3.598186   9.747965   7.130875   3.365658
    28  C    5.857400   5.859628  11.126341   8.743884   4.565558
    29  C    6.402878   4.858735  10.607623   8.141949   4.602315
    30  C    6.549302   5.855363  11.265606   8.893235   5.089302
    31  H    6.653105   6.328260   2.106320   2.961405   7.538628
    32  H    7.301426   8.842761   2.093509   4.797691   9.229683
    33  H    8.581891   9.216186   2.866188   5.253915   9.999121
    34  H    9.446488  10.095079   3.419108   6.138682  10.962868
    35  H    6.058766   4.590306   3.429770   2.108317   6.149552
    36  H    5.932800   5.327081   2.928535   2.110433   6.420784
    37  H    8.970239   8.673072   3.223211   5.179851   9.956652
    38  H    9.563052   9.130970   3.832813   5.630907  10.429104
    39  H    7.218866   8.648133   2.746319   5.008322   9.122102
    40  H    8.806472  10.000923   3.432585   6.154616  10.635697
    41  H    8.134044   8.689783   2.816878   5.099349   9.596795
    42  H    4.547340   2.350870   4.822255   2.112030   3.958831
    43  H    3.590789   6.764065   3.887018   3.929329   6.169764
    44  H    2.098557   3.170874   7.530590   5.021158   0.998139
    45  H    4.478115   3.729956   9.599954   6.876033   2.075731
    46  H    4.922327   2.379709   9.047982   6.206983   2.094337
    47  H    5.750797   2.964504   9.368666   6.702209   3.439428
    48  H    6.331054   6.854496  11.801740   9.524902   5.370753
    49  H    7.218286   5.295963  10.929629   8.535081   5.437710
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.492337   0.000000
    13  C    2.869074   1.536779   0.000000
    14  C    1.554947   3.838388   4.209507   0.000000
    15  C    2.391295   2.517671   1.515162   3.666358   0.000000
    16  C    2.473970   2.466825   3.681872   2.846745   4.184032
    17  C    2.881519   3.831321   4.908731   2.463113   5.074692
    18  C    3.263048   1.530072   2.510672   4.719322   3.194563
    19  C    3.724627   5.675215   6.421288   2.432665   6.043653
    20  C    4.247378   4.955634   6.153779   3.719963   6.429983
    21  C    4.891511   6.539402   7.463105   3.723920   7.252567
    22  C    5.189511   6.311824   7.431621   4.312312   7.509419
    23  C    6.130625   7.956747   8.814122   4.848680   8.466080
    24  C    8.582465  10.343881  11.246102   7.286554  10.916802
    25  C    9.254180  10.958213  11.956028   8.090400  11.617841
    26  C   10.139723  11.629436  12.736293   9.061926  12.527543
    27  C    9.277187  11.117338  12.065588   8.168342  11.587435
    28  C   10.976291  12.411677  13.571822  10.003207  13.351055
    29  C   10.165669  11.918260  12.927427   9.181039  12.453382
    30  C   10.980082  12.541283  13.654671  10.048436  13.308293
    31  H    1.133217   2.889789   3.361325   2.226375   2.710803
    32  H    3.393224   1.134831   2.172183   4.524950   3.461569
    33  H    3.324276   2.179732   1.121170   4.377433   2.163023
    34  H    3.862336   2.176141   1.118906   5.277777   2.168877
    35  H    2.176358   4.655986   4.878167   1.126045   4.019517
    36  H    2.191919   4.127284   4.246036   1.129328   3.777501
    37  H    2.693699   2.850737   2.186653   4.077857   1.122718
    38  H    3.302347   3.500741   2.193908   4.334593   1.122667
    39  H    3.676482   2.189286   3.490657   4.953163   4.169734
    40  H    4.239380   2.165257   2.731895   5.727627   3.638855
    41  H    3.079421   2.196836   2.781926   4.574697   2.913891
    42  H    4.014819   6.249454   6.798790   2.604969   6.184169
    43  H    4.940542   4.628589   5.982972   4.928832   6.690000
    44  H    7.494158   8.896260   9.939499   6.352802   9.854462
    45  H    9.351510  11.018890  11.922753   8.026540  11.669855
    46  H    8.542821  10.498181  11.275294   7.168373  10.808243
    47  H    8.753689  10.753823  11.593471   7.598616  11.000951
    48  H   11.755015  13.045401  14.266028  10.833172  14.130993
    49  H   10.388859  12.209419  13.169310   9.462433  12.600180
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493923   0.000000
    18  C    3.351262   4.591863   0.000000
    19  C    3.753358   2.400649   6.358419   0.000000
    20  C    2.511547   1.380441   5.586589   2.769553   0.000000
    21  C    4.323940   2.832038   7.156392   1.381780   2.473602
    22  C    3.904236   2.523294   6.894540   2.459953   1.499211
    23  C    5.800689   4.312362   8.529856   2.428499   3.888289
    24  C    8.093326   6.603477  10.876207   4.876837   5.894852
    25  C    8.758132   7.302364  11.301245   5.685534   6.534471
    26  C    9.358592   7.951801  11.917806   6.653632   6.997089
    27  C    9.092112   7.669801  11.341315   5.886310   7.081639
    28  C   10.224183   8.872776  12.548314   7.652705   7.923222
    29  C    9.967632   8.607062  11.987975   6.976205   7.987757
    30  C   10.501411   9.166150  12.575547   7.785603   8.372077
    31  H    3.080130   3.388347   3.105223   4.008450   4.646211
    32  H    2.537121   4.025622   2.161966   6.142460   4.953913
    33  H    3.844467   5.038852   3.451043   6.564654   6.242857
    34  H    4.575614   5.884580   2.596743   7.470383   7.078744
    35  H    3.881895   3.369183   5.348588   2.577673   4.507950
    36  H    3.217073   2.944600   5.269349   2.953868   4.134257
    37  H    4.599201   5.444879   2.961195   6.325534   6.770696
    38  H    5.140216   5.975548   4.220585   6.764631   7.341927
    39  H    3.174538   4.314211   1.116293   6.196997   5.091388
    40  H    4.262708   5.598996   1.116425   7.444919   6.549645
    41  H    3.865444   4.882090   1.115783   6.287103   5.962432
    42  H    4.609896   3.390797   6.920274   1.113261   3.881819
    43  H    2.538827   2.539313   5.178894   4.626776   1.936786
    44  H    6.512984   5.078542   9.449093   3.996135   4.114645
    45  H    8.691843   7.217666  11.631253   5.643753   6.406806
    46  H    8.363402   6.873799  11.068293   4.859855   6.368275
    47  H    8.839603   7.423715  11.013884   5.424093   7.021765
    48  H   10.831404   9.526438  13.151239   8.495929   8.482963
    49  H   10.407589   9.093208  12.194234   7.400220   8.599796
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449734   0.000000
    23  C    1.486967   2.590066   0.000000
    24  C    3.809349   4.411315   2.452522   0.000000
    25  C    4.602697   5.070506   3.340193   1.503375   0.000000
    26  C    5.434625   5.560297   4.374866   2.534002   1.410845
    27  C    5.030993   5.707685   3.765245   2.514835   1.396445
    28  C    6.485040   6.563471   5.491913   3.827607   2.448451
    29  C    6.134503   6.678486   5.001126   3.801366   2.428333
    30  C    6.781013   7.058390   5.742627   4.309463   2.806208
    31  H    5.138814   5.489248   6.288947   8.707569   9.214842
    32  H    6.847605   6.407282   8.314522  10.628832  11.277141
    33  H    7.578968   7.520944   8.932133  11.329905  12.156711
    34  H    8.490042   8.401031   9.851376  12.281948  12.940227
    35  H    3.953950   4.832731   4.808996   7.189809   7.938184
    36  H    4.169476   4.730480   5.245671   7.606752   8.573149
    37  H    7.524888   7.809143   8.695460  11.135251  11.708639
    38  H    8.027704   8.372969   9.178283  11.611348  12.382834
    39  H    6.809247   6.389803   8.182807  10.435887  10.764884
    40  H    8.232504   7.908505   9.623166  11.962387  12.386749
    41  H    7.194682   7.131002   8.474908  10.839464  11.213277
    42  H    2.162236   3.470550   2.604407   4.923142   5.753533
    43  H    4.398375   3.223625   5.768739   7.580473   8.131081
    44  H    2.646186   2.630500   2.057561   2.087584   2.831578
    45  H    4.518388   4.928811   3.293749   1.129927   2.148580
    46  H    4.049725   4.951704   2.576630   1.129387   2.153421
    47  H    4.786941   5.710494   3.481636   2.708250   2.158572
    48  H    7.271141   7.172274   6.378778   4.711311   3.444938
    49  H    6.720127   7.368826   5.627637   4.684445   3.426909
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418726   0.000000
    28  C    1.405375   2.806914   0.000000
    29  C    2.801613   1.390355   2.443406   0.000000
    30  C    2.419583   2.416261   1.404079   1.407958   0.000000
    31  H   10.101817   9.091293  10.817681   9.860940  10.697792
    32  H   11.850117  11.560648  12.660602  12.377201  12.904257
    33  H   12.936036  12.365759  13.858671  13.311131  14.027891
    34  H   13.690471  13.019767  14.477079  13.827959  14.535385
    35  H    9.023013   7.846153   9.917810   8.837484   9.824291
    36  H    9.555901   8.758566  10.597670   9.864475  10.729158
    37  H   12.615200  11.565237  13.339770  12.331504  13.198531
    38  H   13.349964  12.340457  14.215117  13.250713  14.160278
    39  H   11.278223  10.837716  11.845960  11.415192  11.905823
    40  H   12.970267  12.439303  13.585045  13.065559  13.624847
    41  H   11.913196  11.120245  12.499273  11.729914  12.405663
    42  H    6.887456   5.774542   7.874236   6.898610   7.868783
    43  H    8.367611   8.752175   9.195968   9.540913   9.745726
    44  H    3.237253   3.889344   4.483707   4.967522   5.207576
    45  H    2.676917   3.360813   4.046492   4.520366   4.787676
    46  H    3.410826   2.629218   4.568330   3.998600   4.788897
    47  H    3.416571   1.103525   3.910373   2.162561   3.418931
    48  H    2.178786   3.905796   1.098888   3.441751   2.180025
    49  H    3.900694   2.170323   3.434752   1.099127   2.173382
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.914169   0.000000
    33  H    4.080097   2.377014   0.000000
    34  H    4.156402   2.609592   1.813372   0.000000
    35  H    2.415772   5.471254   5.144181   5.886732   0.000000
    36  H    3.120942   4.668473   4.127571   5.356010   1.830785
    37  H    2.522524   3.914639   3.107761   2.486185   4.250282
    38  H    3.677972   4.309913   2.459387   2.603959   4.571396
    39  H    3.440562   2.510999   4.314958   3.656770   5.617368
    40  H    4.127466   2.460118   3.620164   2.352299   6.363159
    41  H    2.594597   3.111960   3.859018   2.877837   4.983023
    42  H    4.216452   6.841369   6.955583   7.850569   2.283752
    43  H    5.378019   4.224797   6.025044   6.723446   5.890811
    44  H    7.713168   9.027794   9.993848  10.944161   6.559950
    45  H    9.568679  11.216057  11.923755  12.972827   8.013918
    46  H    8.660922  10.871505  11.354041  12.329497   6.924813
    47  H    8.557869  11.277277  11.896452  12.559697   7.158438
    48  H   11.606374  13.225974  14.546377  15.148359  10.817408
    49  H    9.985883  12.749693  13.618117  14.038480   9.011271
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.447935   0.000000
    38  H    4.228742   1.838072   0.000000
    39  H    5.610916   3.928672   5.241297   0.000000
    40  H    6.178138   3.398686   4.502925   1.811796   0.000000
    41  H    5.243298   2.324394   3.932742   1.814449   1.814758
    42  H    3.062648   6.427874   6.786471   6.875278   8.007032
    43  H    5.235778   7.057592   7.640212   4.542767   5.919185
    44  H    6.681096  10.128859  10.640329   8.924030  10.488650
    45  H    8.234710  11.962046  12.343418  11.180854  12.697521
    46  H    7.446540  11.025346  11.425185  10.725161  12.169724
    47  H    8.175341  10.973947  11.694162  10.606032  12.124349
    48  H   11.423078  14.123267  15.025771  12.389046  14.157125
    49  H   10.201666  12.396759  13.378157  11.654731  13.266818
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.698896   0.000000
    43  H    5.870226   5.721453   0.000000
    44  H    9.582333   4.508089   5.626157   0.000000
    45  H   11.670240   5.752489   7.972808   2.402166   0.000000
    46  H   10.945830   4.652079   8.169319   2.981242   1.834391
    47  H   10.718618   5.125759   8.805652   4.171010   3.686167
    48  H   13.160316   8.802440   9.586964   5.130540   4.759381
    49  H   11.841722   7.213857  10.177387   5.879796   5.475888
                   46         47         48         49
    46  H    0.000000
    47  H    2.392509   0.000000
    48  H    5.533897   5.009239   0.000000
    49  H    4.697112   2.503417   4.343877   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.664656    1.782295   -0.909671
      2          9           0        7.413681   -0.564228    2.845504
      3          8           0       -5.297570   -1.996107   -0.412928
      4          8           0       -3.937186    2.350129    0.207839
      5          8           0       -1.293973    3.002600   -0.000381
      6          8           0        1.117269    2.158563   -0.574600
      7          8           0        1.816568   -1.970192   -1.277314
      8          7           0       -4.541851    0.153942    0.364900
      9          7           0       -1.953820   -0.577183   -0.621065
     10          7           0        2.788214    0.088584   -1.543890
     11          6           0       -4.226696   -1.250264    0.183414
     12          6           0       -5.853329    0.495165    0.904028
     13          6           0       -6.959262   -0.383413    0.298468
     14          6           0       -3.052571   -1.496030   -0.805976
     15          6           0       -6.542827   -1.839785    0.262729
     16          6           0       -3.616124    1.145486    0.093336
     17          6           0       -2.223679    0.765846   -0.292380
     18          6           0       -5.904093    0.417349    2.431277
     19          6           0       -0.681991   -0.962739   -0.923494
     20          6           0       -1.193572    1.684811   -0.291683
     21          6           0        0.398539   -0.101492   -0.918585
     22          6           0        0.221763    1.303028   -0.605851
     23          6           0        1.714285   -0.718676   -1.233175
     24          6           0        4.099182   -0.464984   -1.745784
     25          6           0        4.968397   -0.477981   -0.519231
     26          6           0        5.726256    0.656347   -0.159465
     27          6           0        5.042554   -1.622133    0.277938
     28          6           0        6.557352    0.636215    0.973653
     29          6           0        5.856911   -1.664739    1.404034
     30          6           0        6.617131   -0.531567    1.750925
     31          1           0       -4.001779   -1.704092    1.197136
     32          1           0       -6.063459    1.570828    0.609689
     33          1           0       -7.178118   -0.033855   -0.744093
     34          1           0       -7.891316   -0.267849    0.906638
     35          1           0       -2.693124   -2.551441   -0.648230
     36          1           0       -3.448360   -1.405346   -1.859783
     37          1           0       -6.459673   -2.262102    1.299662
     38          1           0       -7.253613   -2.459681   -0.346281
     39          1           0       -5.125071    1.075353    2.885441
     40          1           0       -6.906959    0.766280    2.776112
     41          1           0       -5.744626   -0.627332    2.789306
     42          1           0       -0.531079   -2.036918   -1.173925
     43          1           0       -2.218168    3.263543    0.165427
     44          1           0        2.737702    1.063384   -1.335336
     45          1           0        4.608082    0.157226   -2.539895
     46          1           0        3.992357   -1.521502   -2.130328
     47          1           0        4.435150   -2.502528    0.006403
     48          1           0        7.147052    1.522202    1.247213
     49          1           0        5.911945   -2.568776    2.026745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3655451      0.0551384      0.0534420
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.7045457842 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330145964024     A.U. after   12 cycles
             Convg  =    0.8302D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000002706   -0.000141575   -0.000162624
      2        9           0.000145009   -0.000047881    0.000199186
      3        8           0.000098125   -0.000105783   -0.000066469
      4        8           0.000105040   -0.000106009   -0.000018762
      5        8           0.000257761    0.000090495    0.000030880
      6        8          -0.000040942    0.000266994    0.000086159
      7        8           0.000006106    0.000290826   -0.000045874
      8        7          -0.000391929   -0.000416631   -0.000242952
      9        7          -0.000225280    0.000073756    0.000206910
     10        7           0.000563447    0.000197845   -0.000138856
     11        6           0.000117584    0.000213449    0.000010648
     12        6           0.000187038    0.000181210    0.000119504
     13        6           0.000034248   -0.000025666    0.000101149
     14        6           0.000099015   -0.000198050    0.000062136
     15        6          -0.000121692   -0.000017967    0.000051684
     16        6          -0.000013918    0.000324784    0.000169085
     17        6          -0.000037065    0.000090265   -0.000038658
     18        6           0.000118065    0.000033782   -0.000087051
     19        6          -0.000298329    0.000362208   -0.000032231
     20        6           0.000088515   -0.000245684    0.000039340
     21        6          -0.000138222   -0.000205259   -0.000000667
     22        6          -0.000066248   -0.000467944   -0.000206659
     23        6           0.000576830   -0.000183111   -0.000000593
     24        6          -0.000499045   -0.000105251    0.000053278
     25        6          -0.000202785    0.000231803   -0.000144250
     26        6          -0.000016866   -0.000172049   -0.000072017
     27        6          -0.000062118    0.000107602   -0.000054560
     28        6           0.000155103   -0.000253694    0.000048525
     29        6          -0.000084111    0.000292684    0.000103124
     30        6           0.000083318   -0.000032968    0.000080551
     31        1          -0.000024400    0.000006276    0.000017198
     32        1           0.000069472   -0.000027015   -0.000048333
     33        1           0.000032546   -0.000016442    0.000003588
     34        1           0.000104316   -0.000029499   -0.000091108
     35        1          -0.000002144   -0.000061922   -0.000026645
     36        1          -0.000005651    0.000021137   -0.000014246
     37        1           0.000022694    0.000015607   -0.000041011
     38        1           0.000123167   -0.000029781    0.000082412
     39        1          -0.000089303    0.000103003   -0.000007004
     40        1           0.000025846   -0.000002689   -0.000029824
     41        1          -0.000003522   -0.000095093   -0.000059091
     42        1          -0.000117453   -0.000048659   -0.000001152
     43        1          -0.000415637    0.000193441    0.000016972
     44        1          -0.000211387   -0.000136580    0.000163033
     45        1           0.000055599    0.000069394   -0.000072250
     46        1          -0.000052770    0.000014337    0.000076005
     47        1           0.000078441    0.000006701    0.000011751
     48        1          -0.000004552    0.000011681   -0.000011203
     49        1          -0.000019209   -0.000026076   -0.000019031
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000576830 RMS     0.000159052

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000580603 RMS     0.000099691
 Search for a local minimum.
 Step number  12 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12
 DE= -1.50D-05 DEPred=-9.76D-06 R= 1.53D+00
 SS=  1.41D+00  RLast= 3.70D-02 DXNew= 1.8175D+00 1.1114D-01
 Trust test= 1.53D+00 RLast= 3.70D-02 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00083   0.00281   0.00462   0.00661   0.00793
     Eigenvalues ---    0.00975   0.01045   0.01143   0.01190   0.01288
     Eigenvalues ---    0.01419   0.01566   0.01583   0.01598   0.01628
     Eigenvalues ---    0.01715   0.01906   0.01978   0.02037   0.02131
     Eigenvalues ---    0.02155   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02263   0.02419   0.03094
     Eigenvalues ---    0.03504   0.03926   0.04019   0.04317   0.04580
     Eigenvalues ---    0.04764   0.04851   0.04928   0.05001   0.05124
     Eigenvalues ---    0.05330   0.05498   0.05552   0.05759   0.05773
     Eigenvalues ---    0.06039   0.06127   0.06477   0.06661   0.07959
     Eigenvalues ---    0.08133   0.08602   0.09488   0.10323   0.10338
     Eigenvalues ---    0.11687   0.12115   0.13479   0.14969   0.15420
     Eigenvalues ---    0.15572   0.15781   0.15980   0.15989   0.16000
     Eigenvalues ---    0.16001   0.16024   0.16071   0.17134   0.17773
     Eigenvalues ---    0.19722   0.20467   0.21644   0.22265   0.22362
     Eigenvalues ---    0.22549   0.23509   0.23518   0.24213   0.24553
     Eigenvalues ---    0.24690   0.24955   0.24958   0.24999   0.25000
     Eigenvalues ---    0.25009   0.25115   0.25421   0.25580   0.28136
     Eigenvalues ---    0.28721   0.29421   0.29869   0.30970   0.32013
     Eigenvalues ---    0.32374   0.33225   0.33801   0.33872   0.33904
     Eigenvalues ---    0.33942   0.33981   0.34028   0.34090   0.34124
     Eigenvalues ---    0.34206   0.34218   0.34243   0.34260   0.34359
     Eigenvalues ---    0.35067   0.35195   0.35283   0.35323   0.35892
     Eigenvalues ---    0.36793   0.37645   0.38910   0.39806   0.40677
     Eigenvalues ---    0.42193   0.42488   0.42681   0.43057   0.44395
     Eigenvalues ---    0.45811   0.46451   0.46468   0.47189   0.47729
     Eigenvalues ---    0.49313   0.51528   0.52436   0.54272   0.57127
     Eigenvalues ---    0.57326   0.75338   0.77557   0.90752   0.94072
     Eigenvalues ---    1.010321000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-5.33060846D-06.
 DIIS coeffs:      2.29729     -0.97732     -0.26858     -0.15969      0.10830
 Iteration  1 RMS(Cart)=  0.02604532 RMS(Int)=  0.00024261
 Iteration  2 RMS(Cart)=  0.00041169 RMS(Int)=  0.00002579
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00002579
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55942  -0.00022  -0.00010  -0.00009  -0.00019   2.55923
    R2        2.55893  -0.00025  -0.00033  -0.00013  -0.00046   2.55847
    R3        2.71140   0.00018   0.00010   0.00083   0.00093   2.71232
    R4        2.69352  -0.00001   0.00001  -0.00011  -0.00012   2.69340
    R5        2.36583  -0.00002  -0.00021  -0.00012  -0.00033   2.36549
    R6        3.67946   0.00026   0.00392   0.00452   0.00845   3.68791
    R7        2.55742   0.00017   0.00037  -0.00038  -0.00002   2.55740
    R8        1.84161  -0.00015  -0.00041  -0.00052  -0.00092   1.84069
    R9        2.34116   0.00024  -0.00009  -0.00012  -0.00021   2.34095
   R10        3.96570   0.00008   0.00732   0.00445   0.01178   3.97747
   R11        2.37437  -0.00028   0.00008   0.00001   0.00009   2.37446
   R12        2.74112  -0.00003  -0.00084   0.00004  -0.00080   2.74031
   R13        2.75606   0.00048  -0.00056   0.00141   0.00087   2.75694
   R14        2.61430   0.00038  -0.00003   0.00070   0.00067   2.61497
   R15        2.72915   0.00028   0.00010  -0.00009   0.00002   2.72917
   R16        2.66216   0.00005   0.00000   0.00018   0.00018   2.66234
   R17        2.57563   0.00004  -0.00011  -0.00044  -0.00054   2.57508
   R18        2.60586   0.00006  -0.00091  -0.00025  -0.00117   2.60469
   R19        2.71611   0.00041   0.00022   0.00028   0.00050   2.71661
   R20        1.88621  -0.00010  -0.00085  -0.00047  -0.00132   1.88489
   R21        2.93842   0.00016  -0.00059   0.00064   0.00005   2.93847
   R22        2.14147  -0.00001  -0.00062  -0.00015  -0.00077   2.14070
   R23        2.90409   0.00018   0.00031   0.00033   0.00064   2.90473
   R24        2.89142   0.00019  -0.00054   0.00089   0.00035   2.89177
   R25        2.14452  -0.00003  -0.00028  -0.00017  -0.00044   2.14407
   R26        2.86324  -0.00001  -0.00029   0.00041   0.00011   2.86335
   R27        2.11870   0.00001  -0.00048  -0.00009  -0.00058   2.11813
   R28        2.11443   0.00013  -0.00012   0.00022   0.00010   2.11453
   R29        2.12792   0.00006  -0.00012   0.00004  -0.00009   2.12783
   R30        2.13412  -0.00002  -0.00038  -0.00005  -0.00043   2.13369
   R31        2.12163   0.00004  -0.00028   0.00004  -0.00024   2.12139
   R32        2.12153   0.00013  -0.00043   0.00017  -0.00026   2.12128
   R33        2.82311   0.00005  -0.00075   0.00035  -0.00041   2.82270
   R34        2.60866  -0.00012  -0.00063  -0.00031  -0.00096   2.60769
   R35        2.10949   0.00013   0.00000   0.00018   0.00019   2.10967
   R36        2.10974   0.00003   0.00003   0.00000   0.00003   2.10977
   R37        2.10852   0.00011   0.00000   0.00017   0.00016   2.10869
   R38        2.61119  -0.00044  -0.00003  -0.00023  -0.00026   2.61093
   R39        2.10376   0.00006  -0.00032   0.00020  -0.00013   2.10363
   R40        2.83310   0.00007   0.00085  -0.00017   0.00068   2.83378
   R41        2.73960  -0.00024  -0.00063  -0.00057  -0.00119   2.73841
   R42        2.80996  -0.00058  -0.00102  -0.00032  -0.00134   2.80862
   R43        2.84097  -0.00003   0.00011  -0.00033  -0.00022   2.84075
   R44        2.13525  -0.00006  -0.00036  -0.00033  -0.00069   2.13456
   R45        2.13423  -0.00001  -0.00019  -0.00008  -0.00027   2.13396
   R46        2.66611  -0.00040  -0.00047  -0.00033  -0.00081   2.66530
   R47        2.63890  -0.00015   0.00009  -0.00023  -0.00014   2.63876
   R48        2.65577  -0.00032  -0.00019  -0.00028  -0.00048   2.65530
   R49        2.62739  -0.00017  -0.00001  -0.00038  -0.00039   2.62700
   R50        2.08536   0.00004   0.00003   0.00015   0.00019   2.08555
   R51        2.65333  -0.00029  -0.00016  -0.00034  -0.00050   2.65283
   R52        2.07660   0.00001  -0.00015   0.00004  -0.00012   2.07648
   R53        2.66066  -0.00034  -0.00022  -0.00017  -0.00040   2.66026
   R54        2.07705   0.00003  -0.00013   0.00004  -0.00009   2.07696
    A1        1.98016   0.00008  -0.00026   0.00050   0.00023   1.98039
    A2        1.94734   0.00023   0.00050  -0.00003   0.00046   1.94780
    A3        2.05795  -0.00009  -0.00111  -0.00103  -0.00221   2.05574
    A4        2.12221   0.00002   0.00183   0.00115   0.00267   2.12488
    A5        2.10203   0.00008   0.00002   0.00053   0.00041   2.10244
    A6        2.08367  -0.00005  -0.00003  -0.00016  -0.00025   2.08342
    A7        2.09618   0.00010  -0.00031  -0.00015  -0.00045   2.09573
    A8        2.09463  -0.00005  -0.00032   0.00006  -0.00027   2.09436
    A9        2.11358   0.00000   0.00015  -0.00020  -0.00007   2.11351
   A10        2.07743   0.00014   0.00257   0.00158   0.00413   2.08156
   A11        2.03941  -0.00015  -0.00068  -0.00033  -0.00104   2.03837
   A12        1.97475   0.00002  -0.00039   0.00014  -0.00022   1.97453
   A13        1.78948  -0.00002  -0.00141  -0.00036  -0.00173   1.78775
   A14        1.88784   0.00001   0.00060  -0.00018   0.00041   1.88824
   A15        1.97869   0.00003   0.00159   0.00186   0.00334   1.98203
   A16        1.89535  -0.00001  -0.00058  -0.00107  -0.00162   1.89373
   A17        1.93481  -0.00003   0.00017  -0.00041  -0.00022   1.93459
   A18        1.94734  -0.00001   0.00022   0.00035   0.00060   1.94793
   A19        1.96808   0.00000  -0.00142  -0.00012  -0.00153   1.96655
   A20        1.86752   0.00005   0.00149   0.00100   0.00248   1.87000
   A21        1.91810   0.00002   0.00006  -0.00014  -0.00011   1.91799
   A22        1.88225  -0.00003  -0.00033  -0.00090  -0.00122   1.88102
   A23        1.87649  -0.00002   0.00006  -0.00024  -0.00018   1.87631
   A24        1.94016   0.00001  -0.00047   0.00006  -0.00042   1.93974
   A25        1.90567   0.00000   0.00003  -0.00002   0.00000   1.90567
   A26        1.90312   0.00004  -0.00002   0.00005   0.00004   1.90316
   A27        1.90858  -0.00001   0.00051   0.00019   0.00071   1.90929
   A28        1.91882  -0.00004  -0.00023  -0.00027  -0.00051   1.91831
   A29        1.88665   0.00000   0.00020   0.00000   0.00020   1.88684
   A30        1.97409  -0.00001   0.00072   0.00093   0.00155   1.97564
   A31        1.91296   0.00002  -0.00050  -0.00041  -0.00088   1.91208
   A32        1.91242  -0.00001   0.00000  -0.00042  -0.00039   1.91203
   A33        1.87553  -0.00001  -0.00027  -0.00010  -0.00034   1.87519
   A34        1.89274   0.00000  -0.00036  -0.00017  -0.00051   1.89223
   A35        1.89426   0.00000   0.00040   0.00016   0.00055   1.89481
   A36        1.93555   0.00004  -0.00020   0.00041   0.00020   1.93575
   A37        1.90906   0.00000  -0.00005   0.00000  -0.00006   1.90900
   A38        1.80845   0.00004   0.00018   0.00001   0.00020   1.80865
   A39        1.93921  -0.00005  -0.00019  -0.00018  -0.00037   1.93884
   A40        1.94929  -0.00006  -0.00016  -0.00036  -0.00052   1.94877
   A41        1.91794   0.00004   0.00046   0.00014   0.00060   1.91854
   A42        2.09450   0.00018   0.00012   0.00048   0.00064   2.09514
   A43        2.10269  -0.00010   0.00045   0.00004   0.00051   2.10320
   A44        2.08546  -0.00008  -0.00055  -0.00063  -0.00126   2.08420
   A45        2.07265   0.00010  -0.00054  -0.00011  -0.00068   2.07197
   A46        2.08498  -0.00009   0.00003  -0.00043  -0.00038   2.08459
   A47        2.12495  -0.00001   0.00047   0.00052   0.00100   2.12595
   A48        1.93154  -0.00004  -0.00007   0.00004  -0.00003   1.93150
   A49        1.89886   0.00003   0.00017   0.00025   0.00042   1.89928
   A50        1.94245   0.00000   0.00035   0.00025   0.00060   1.94305
   A51        1.89335   0.00000   0.00011  -0.00007   0.00004   1.89339
   A52        1.89822   0.00002  -0.00037  -0.00017  -0.00054   1.89768
   A53        1.89853  -0.00002  -0.00019  -0.00032  -0.00051   1.89802
   A54        2.15627   0.00008   0.00041   0.00018   0.00058   2.15685
   A55        2.03684   0.00008   0.00044   0.00029   0.00073   2.03758
   A56        2.09002  -0.00015  -0.00085  -0.00046  -0.00131   2.08870
   A57        2.20554   0.00004  -0.00009   0.00055   0.00044   2.20598
   A58        1.94240  -0.00006  -0.00011  -0.00085  -0.00094   1.94147
   A59        2.13511   0.00002   0.00018   0.00030   0.00047   2.13558
   A60        2.10512   0.00007  -0.00005  -0.00010  -0.00015   2.10497
   A61        2.01804  -0.00015  -0.00041   0.00010  -0.00032   2.01773
   A62        2.15994   0.00008   0.00046   0.00001   0.00047   2.16041
   A63        2.09583  -0.00008  -0.00075  -0.00057  -0.00130   2.09453
   A64        2.19732   0.00011   0.00102   0.00057   0.00160   2.19892
   A65        1.99000  -0.00003  -0.00026  -0.00002  -0.00027   1.98973
   A66        2.10807   0.00001   0.00015  -0.00059  -0.00045   2.10761
   A67        2.08621  -0.00001  -0.00005   0.00060   0.00054   2.08674
   A68        2.08726   0.00001  -0.00005   0.00014   0.00008   2.08734
   A69        1.99993  -0.00001  -0.00048  -0.00030  -0.00078   1.99915
   A70        1.87280  -0.00002   0.00073   0.00036   0.00109   1.87389
   A71        1.89848   0.00001  -0.00020  -0.00050  -0.00071   1.89777
   A72        1.89415   0.00005   0.00038   0.00121   0.00159   1.89574
   A73        1.90117  -0.00003  -0.00054  -0.00093  -0.00147   1.89970
   A74        1.89488   0.00000   0.00016   0.00021   0.00037   1.89525
   A75        2.10793   0.00006   0.00039   0.00100   0.00138   2.10931
   A76        2.09847  -0.00008  -0.00038  -0.00118  -0.00156   2.09691
   A77        2.07676   0.00002  -0.00001   0.00019   0.00017   2.07694
   A78        2.09754  -0.00001   0.00006   0.00046   0.00052   2.09806
   A79        2.07763  -0.00001  -0.00007  -0.00032  -0.00039   2.07724
   A80        2.10801   0.00002   0.00000  -0.00014  -0.00014   2.10788
   A81        2.11597  -0.00005   0.00001  -0.00011  -0.00010   2.11587
   A82        2.07598  -0.00002  -0.00038  -0.00052  -0.00090   2.07508
   A83        2.09121   0.00007   0.00037   0.00062   0.00099   2.09220
   A84        2.07536   0.00000   0.00009   0.00003   0.00013   2.07549
   A85        2.10193   0.00001  -0.00008   0.00003  -0.00005   2.10188
   A86        2.10588  -0.00001  -0.00001  -0.00006  -0.00007   2.10581
   A87        2.08420  -0.00004  -0.00010  -0.00002  -0.00012   2.08408
   A88        2.10994   0.00002   0.00020  -0.00001   0.00019   2.11013
   A89        2.08904   0.00001  -0.00010   0.00003  -0.00007   2.08897
   A90        2.08585  -0.00002   0.00009  -0.00008   0.00001   2.08586
   A91        2.09135  -0.00003  -0.00009   0.00003  -0.00005   2.09130
   A92        2.10599   0.00005   0.00000   0.00004   0.00004   2.10603
    D1       -0.91894   0.00000  -0.00206  -0.00017  -0.00227  -0.92121
    D2       -3.05652  -0.00004  -0.00286  -0.00226  -0.00507  -3.06159
    D3        1.18152   0.00000  -0.00262  -0.00154  -0.00416   1.17736
    D4        1.02305  -0.00004   0.00033  -0.00129  -0.00096   1.02209
    D5       -1.12172  -0.00001   0.00075  -0.00134  -0.00059  -1.12231
    D6        3.11685  -0.00007   0.00014  -0.00151  -0.00136   3.11548
    D7       -0.06202   0.00003  -0.00079   0.00201   0.00122  -0.06079
    D8        3.09704   0.00004   0.00112   0.00164   0.00276   3.09980
    D9        0.77608  -0.00003   0.00296   0.00102   0.00401   0.78010
   D10        2.80442  -0.00002   0.00198   0.00193   0.00393   2.80835
   D11       -1.32009  -0.00004   0.00286   0.00189   0.00475  -1.31534
   D12       -2.41322   0.00002   0.01844   0.01658   0.03505  -2.37816
   D13       -0.38488   0.00004   0.01745   0.01749   0.03497  -0.34991
   D14        1.77379   0.00001   0.01834   0.01745   0.03579   1.80959
   D15       -0.71869   0.00000  -0.00254  -0.00123  -0.00378  -0.72247
   D16        1.44992   0.00001  -0.00338  -0.00123  -0.00463   1.44528
   D17       -2.77366   0.00002  -0.00317  -0.00095  -0.00414  -2.77780
   D18        2.47004  -0.00005  -0.01789  -0.01662  -0.03448   2.43556
   D19       -1.64454  -0.00004  -0.01873  -0.01662  -0.03532  -1.67987
   D20        0.41507  -0.00003  -0.01852  -0.01634  -0.03483   0.38023
   D21        3.09038  -0.00002  -0.01461  -0.01164  -0.02628   3.06409
   D22       -0.08600  -0.00002  -0.01478  -0.01516  -0.02996  -0.11596
   D23       -0.10011   0.00003   0.00121   0.00427   0.00551  -0.09460
   D24        3.00670   0.00003   0.00104   0.00075   0.00183   3.00853
   D25       -0.65342   0.00002  -0.00274  -0.00180  -0.00451  -0.65793
   D26       -2.74580   0.00002  -0.00253  -0.00199  -0.00449  -2.75029
   D27        1.46051   0.00000  -0.00271  -0.00169  -0.00440   1.45611
   D28        2.62954  -0.00001   0.00282   0.00027   0.00311   2.63265
   D29        0.53716  -0.00001   0.00304   0.00007   0.00313   0.54029
   D30       -1.53971  -0.00002   0.00285   0.00038   0.00322  -1.53649
   D31        0.18805   0.00000   0.00600   0.00465   0.01064   0.19869
   D32       -2.99025   0.00001   0.00476   0.00395   0.00869  -2.98156
   D33       -3.09479   0.00004   0.00043   0.00257   0.00301  -3.09178
   D34        0.01010   0.00004  -0.00081   0.00187   0.00106   0.01116
   D35        3.00982  -0.00002  -0.00384  -0.00386  -0.00769   3.00213
   D36       -0.14338   0.00000  -0.00416  -0.00370  -0.00785  -0.15123
   D37        0.01049  -0.00004   0.00174  -0.00176  -0.00003   0.01046
   D38        3.14048  -0.00002   0.00142  -0.00160  -0.00019   3.14029
   D39       -0.15186   0.00002   0.00517   0.00376   0.00894  -0.14292
   D40        3.05180  -0.00008   0.00452   0.00117   0.00571   3.05751
   D41       -2.93942   0.00007  -0.00123   0.00043  -0.00082  -2.94024
   D42        0.26423  -0.00003  -0.00188  -0.00216  -0.00405   0.26018
   D43       -1.63051   0.00009  -0.00034   0.00787   0.00753  -1.62298
   D44        2.54839   0.00005  -0.00105   0.00626   0.00522   2.55361
   D45        0.50164   0.00005  -0.00152   0.00608   0.00456   0.50620
   D46        1.16443   0.00010   0.00656   0.01150   0.01805   1.18248
   D47       -0.93986   0.00006   0.00586   0.00989   0.01575  -0.92412
   D48       -2.98661   0.00006   0.00538   0.00971   0.01509  -2.97152
   D49        2.87702   0.00000  -0.00941  -0.00795  -0.01736   2.85965
   D50       -1.29248   0.00002  -0.00977  -0.00795  -0.01772  -1.31020
   D51        0.75199   0.00002  -0.00963  -0.00790  -0.01752   0.73447
   D52        0.74210  -0.00003  -0.00887  -0.00887  -0.01775   0.72435
   D53        2.85579  -0.00001  -0.00923  -0.00887  -0.01811   2.83767
   D54       -1.38292  -0.00001  -0.00909  -0.00883  -0.01791  -1.40084
   D55       -1.39484  -0.00001  -0.00939  -0.00852  -0.01790  -1.41273
   D56        0.71885   0.00001  -0.00975  -0.00852  -0.01826   0.70060
   D57        2.76333   0.00000  -0.00961  -0.00847  -0.01806   2.74527
   D58        0.78494  -0.00001   0.00100   0.00013   0.00115   0.78608
   D59       -1.32219  -0.00001   0.00065  -0.00013   0.00053  -1.32166
   D60        2.90315  -0.00003   0.00040  -0.00014   0.00026   2.90341
   D61       -1.41149  -0.00001   0.00264   0.00013   0.00278  -1.40871
   D62        2.76457  -0.00001   0.00229  -0.00013   0.00216   2.76674
   D63        0.70672  -0.00004   0.00204  -0.00014   0.00190   0.70862
   D64        2.83103   0.00002   0.00273   0.00100   0.00375   2.83478
   D65        0.72391   0.00002   0.00238   0.00075   0.00313   0.72704
   D66       -1.33394   0.00000   0.00213   0.00073   0.00287  -1.33108
   D67        0.98665   0.00002   0.00433   0.00283   0.00716   0.99381
   D68        3.06528   0.00002   0.00453   0.00293   0.00745   3.07272
   D69       -1.12627   0.00002   0.00461   0.00285   0.00745  -1.11882
   D70       -3.11195   0.00002   0.00362   0.00310   0.00673  -3.10522
   D71       -1.03333   0.00002   0.00381   0.00320   0.00702  -1.02631
   D72        1.05831   0.00002   0.00390   0.00312   0.00702   1.06534
   D73       -1.06769  -0.00002   0.00329   0.00182   0.00511  -1.06258
   D74        1.01094  -0.00002   0.00348   0.00192   0.00540   1.01633
   D75        3.10258  -0.00003   0.00356   0.00184   0.00540   3.10798
   D76       -0.94824   0.00003   0.00039   0.00131   0.00171  -0.94653
   D77        1.17900   0.00003   0.00005   0.00148   0.00153   1.18053
   D78       -2.95584   0.00000   0.00040   0.00127   0.00167  -2.95418
   D79        1.15716   0.00004   0.00047   0.00144   0.00192   1.15908
   D80       -2.99878   0.00003   0.00013   0.00161   0.00173  -2.99705
   D81       -0.85044   0.00000   0.00047   0.00140   0.00187  -0.84857
   D82       -3.05724   0.00001   0.00088   0.00139   0.00228  -3.05496
   D83       -0.93000   0.00000   0.00054   0.00156   0.00209  -0.92791
   D84        1.21834  -0.00002   0.00088   0.00135   0.00223   1.22058
   D85       -2.96497  -0.00001   0.00212  -0.00008   0.00203  -2.96294
   D86        0.21421  -0.00001   0.00340   0.00065   0.00405   0.21826
   D87        0.21158  -0.00001   0.00230   0.00345   0.00572   0.21730
   D88       -2.89243  -0.00001   0.00358   0.00419   0.00775  -2.88469
   D89        3.14083  -0.00002   0.00046  -0.00038   0.00008   3.14091
   D90       -0.02003  -0.00003  -0.00164   0.00002  -0.00162  -0.02165
   D91       -0.03861  -0.00001  -0.00084  -0.00112  -0.00196  -0.04057
   D92        3.08372  -0.00002  -0.00294  -0.00072  -0.00367   3.08005
   D93       -0.02074   0.00002  -0.00013  -0.00033  -0.00046  -0.02120
   D94        3.10827   0.00003  -0.00038  -0.00038  -0.00076   3.10751
   D95        3.13279   0.00001   0.00019  -0.00050  -0.00031   3.13249
   D96       -0.02138   0.00001  -0.00006  -0.00055  -0.00061  -0.02199
   D97        0.00123  -0.00004  -0.00391   0.00006  -0.00385  -0.00261
   D98        3.13480   0.00001   0.00121  -0.00155  -0.00035   3.13445
   D99       -3.12371  -0.00003  -0.00209  -0.00030  -0.00239  -3.12610
   D100       0.00986   0.00001   0.00302  -0.00191   0.00111   0.01097
   D101      -3.14007   0.00004   0.00333   0.00032   0.00366  -3.13641
   D102       0.01009  -0.00001  -0.00212   0.00205  -0.00007   0.01003
   D103       0.01517   0.00004   0.00361   0.00038   0.00399   0.01916
   D104      -3.11785  -0.00001  -0.00184   0.00211   0.00027  -3.11759
   D105      -0.18948  -0.00006  -0.00310  -0.00416  -0.00727  -0.19674
   D106       2.89084   0.00003  -0.00246  -0.00166  -0.00411   2.88673
   D107       2.93909  -0.00006  -0.00337  -0.00422  -0.00758   2.93151
   D108      -0.26378   0.00004  -0.00272  -0.00171  -0.00443  -0.26821
   D109      -1.48311  -0.00006  -0.01437  -0.02195  -0.03632  -1.51943
   D110       1.66551  -0.00006  -0.01421  -0.02174  -0.03595   1.62956
   D111       0.60934  -0.00006  -0.01347  -0.02081  -0.03428   0.57505
   D112      -2.52523  -0.00006  -0.01331  -0.02060  -0.03391  -2.55914
   D113       2.66939  -0.00005  -0.01337  -0.02039  -0.03376   2.63563
   D114      -0.46518  -0.00005  -0.01321  -0.02018  -0.03339  -0.49857
   D115       0.01568   0.00001   0.00044   0.00040   0.00083   0.01651
   D116      -3.12149   0.00002   0.00055   0.00084   0.00139  -3.12010
   D117      -3.13285   0.00001   0.00028   0.00018   0.00046  -3.13239
   D118       0.01317   0.00002   0.00039   0.00063   0.00101   0.01418
   D119       3.12248  -0.00002  -0.00066  -0.00086  -0.00152   3.12096
   D120      -0.02648  -0.00003  -0.00114  -0.00143  -0.00257  -0.02905
   D121      -0.01222  -0.00001  -0.00051  -0.00065  -0.00116  -0.01337
   D122       3.12201  -0.00003  -0.00098  -0.00122  -0.00221   3.11981
   D123       3.13943   0.00000   0.00008   0.00025   0.00033   3.13976
   D124       0.00175   0.00000   0.00029   0.00026   0.00055   0.00230
   D125      -0.00654  -0.00001  -0.00003  -0.00019  -0.00022  -0.00676
   D126       3.13897   0.00000   0.00018  -0.00019   0.00000   3.13897
   D127       0.00464   0.00000   0.00026   0.00023   0.00049   0.00514
   D128      -3.14020   0.00001   0.00058   0.00048   0.00106  -3.13913
   D129      -3.12952   0.00002   0.00074   0.00082   0.00156  -3.12796
   D130       0.00882   0.00002   0.00106   0.00107   0.00213   0.01095
   D131      -3.14131   0.00000  -0.00020  -0.00032  -0.00052   3.14135
   D132      -0.00122  -0.00001  -0.00023  -0.00024  -0.00046  -0.00168
   D133      -0.00365  -0.00001  -0.00041  -0.00033  -0.00074  -0.00438
   D134       3.13645  -0.00001  -0.00044  -0.00024  -0.00068   3.13577
   D135      -3.14089   0.00001   0.00009   0.00030   0.00039  -3.14050
   D136       0.00221   0.00001   0.00011   0.00022   0.00033   0.00254
   D137       0.00392   0.00000  -0.00023   0.00005  -0.00017   0.00374
   D138      -3.13618   0.00000  -0.00020  -0.00003  -0.00023  -3.13641
         Item               Value     Threshold  Converged?
 Maximum Force            0.000581     0.000450     NO 
 RMS     Force            0.000100     0.000300     YES
 Maximum Displacement     0.124544     0.001800     NO 
 RMS     Displacement     0.026053     0.001200     NO 
 Predicted change in Energy=-1.827725D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.618122    1.563883    1.450469
      2          9           0       -7.381741    0.169843   -2.745176
      3          8           0        5.364974   -2.035892   -0.082727
      4          8           0        4.045126    2.335467    0.302573
      5          8           0        1.411320    2.947362    0.704841
      6          8           0       -0.999837    2.016421    1.109669
      7          8           0       -1.745219   -2.154914    0.830643
      8          7           0        4.611535    0.231487   -0.381988
      9          7           0        2.034254   -0.683941    0.463246
     10          7           0       -2.683405   -0.210247    1.597542
     11          6           0        4.292591   -1.178158   -0.500301
     12          6           0        5.920074    0.674395   -0.850998
     13          6           0        7.028189   -0.313928   -0.453462
     14          6           0        3.124181   -1.630514    0.420638
     15          6           0        6.605982   -1.744476   -0.720233
     16          6           0        3.707707    1.141364    0.137697
     17          6           0        2.316833    0.696228    0.451527
     18          6           0        5.954719    0.915380   -2.361764
     19          6           0        0.762066   -1.117009    0.688791
     20          6           0        1.299063    1.598886    0.682959
     21          6           0       -0.307356   -0.268680    0.902368
     22          6           0       -0.117047    1.167729    0.922643
     23          6           0       -1.625561   -0.930336    1.085417
     24          6           0       -3.997020   -0.786436    1.692558
     25          6           0       -4.884765   -0.515410    0.510087
     26          6           0       -5.669508    0.654884    0.447887
     27          6           0       -4.948988   -1.430307   -0.542856
     28          6           0       -6.518093    0.894121   -0.646207
     29          6           0       -5.780458   -1.214199   -1.635771
     30          6           0       -6.568045   -0.048435   -1.685335
     31          1           0        4.061013   -1.404471   -1.585846
     32          1           0        6.140150    1.664425   -0.342358
     33          1           0        7.257923   -0.190787    0.636672
     34          1           0        7.955082   -0.075732   -1.033290
     35          1           0        2.750284   -2.618495    0.030806
     36          1           0        3.530747   -1.785773    1.462496
     37          1           0        6.513667   -1.939599   -1.821873
     38          1           0        7.318764   -2.479448   -0.259977
     39          1           0        5.178809    1.660689   -2.659771
     40          1           0        6.958060    1.318817   -2.639221
     41          1           0        5.779340   -0.030191   -2.927716
     42          1           0        0.599702   -2.218292    0.684995
     43          1           0        2.335302    3.232226    0.587018
     44          1           0       -2.625624    0.784998    1.629813
     45          1           0       -4.486580   -0.359127    2.616489
     46          1           0       -3.894545   -1.903391    1.823321
     47          1           0       -4.318603   -2.335262   -0.502174
     48          1           0       -7.128858    1.806625   -0.687694
     49          1           0       -5.828482   -1.939080   -2.460527
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.759952   0.000000
     3  O   11.659223  13.207295   0.000000
     4  O    9.761730  12.022978   4.582492   0.000000
     5  O    7.202988   9.845566   6.409717   2.733710   0.000000
     6  O    4.652901   7.681040   7.638971   5.119067   2.616146
     7  O    5.404907   7.068335   7.169606   7.346460   6.001065
     8  N   10.477551  12.224039   2.407953   2.283894   4.335730
     9  N    8.036553   9.984182   3.635870   3.631287   3.692259
    10  N    3.432453   6.409214   8.422155   7.309633   5.247303
    11  C   10.466448  11.964389   1.435298   3.612672   5.174360
    12  C   11.799064  13.445474   2.871243   2.757774   5.283548
    13  C   12.925955  14.599043   2.422579   4.060732   6.597491
    14  C    9.364432  11.119265   2.332136   4.073216   4.896082
    15  C   12.848576  14.262587   1.425285   4.924434   7.143437
    16  C    9.427246  11.499159   3.590276   1.251765   2.976016
    17  C    8.044515  10.225377   4.128083   2.386690   2.439616
    18  C   12.201817  13.362784   3.775158   3.572377   5.845981
    19  C    6.962337   8.931389   4.756716   4.779878   4.115933
    20  C    6.959723   9.441960   5.507224   2.868468   1.353318
    21  C    5.644727   7.971436   6.022357   5.107391   3.651821
    22  C    5.540520   8.199051   6.428570   4.367126   2.355937
    23  C    4.721751   7.001245   7.173172   6.590524   4.940044
    24  C    2.865411   5.662534   9.610396   8.738103   6.645824
    25  C    2.396997   4.159471  10.378846   9.376221   7.188144
    26  C    1.354287   3.655497  11.370208   9.860000   7.447121
    27  C    3.658724   3.650887  10.341966   9.787231   7.821398
    28  C    2.377936   2.382465  12.251929  10.703236   8.301610
    29  C    4.155595   2.389656  11.283075  10.625413   8.632423
    30  C    3.651739   1.353886  12.203085  11.057765   8.852007
    31  H   10.569578  11.608580   2.087672   4.189692   5.586284
    32  H   11.894591  13.814805   3.789545   2.292457   5.010427
    33  H   13.020510  15.029528   2.739563   4.100689   6.635917
    34  H   13.895657  15.434021   3.384444   4.783949   7.414919
    35  H    9.462450  10.869169   2.681216   5.127593   5.764193
    36  H    9.742800  11.857965   2.411361   4.312149   5.241048
    37  H   13.044651  14.084906   2.086480   5.374304   7.503373
    38  H   13.661521  15.142648   2.011331   5.849493   8.079544
    39  H   11.553232  12.649005   4.510047   3.242845   5.212496
    40  H   13.226715  14.386148   4.508620   4.262970   6.678416
    41  H   12.313071  13.163867   3.505496   4.363325   6.414117
    42  H    7.317932   9.009588   4.830165   5.723104   5.229063
    43  H    8.172262  10.719264   6.113963   1.951559   0.974049
    44  H    3.097398   6.491501   8.645222   6.975989   4.672078
    45  H    2.517530   6.116307  10.351349   9.241486   7.026557
    46  H    3.889952   6.109827   9.454590   9.127923   7.275508
    47  H    4.550264   4.548562   9.697280   9.613288   7.886383
    48  H    2.629256   2.641257  13.085364  11.230237   8.727834
    49  H    5.254607   2.634614  11.443634  11.108312   9.290404
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246584   0.000000
     8  N    6.074416   6.897369   0.000000
     9  N    4.112849   4.072243   2.862657   0.000000
    10  N    2.833808   2.291300   7.571646   4.875174   0.000000
    11  C    6.388046   6.259442   1.450111   2.504547   7.348627
    12  C    7.316449   8.342039   1.458908   4.321100   8.988759
    13  C    8.504299   9.055983   2.478467   5.090839   9.926350
    14  C    5.548191   4.914688   2.514653   1.444215   6.093465
    15  C    8.679941   8.503895   2.827836   4.840046   9.696321
    16  C    4.885839   6.409370   1.383783   2.497631   6.693602
    17  C    3.629926   4.977249   2.485234   1.408848   5.209360
    18  C    7.850413   8.882973   2.488245   5.090044   9.568716
    19  C    3.619368   2.717323   4.217039   1.362674   3.676863
    20  C    2.375154   4.835335   3.738498   2.408335   4.468721
    21  C    2.396704   2.372861   5.108349   2.418349   2.476346
    22  C    1.238779   3.701265   4.993806   2.875383   2.990067
    23  C    3.012556   1.256510   6.511872   3.720492   1.378345
    24  C    4.144740   2.772406   8.913312   6.156134   1.437569
    25  C    4.675717   3.556329   9.567307   6.921230   2.474200
    26  C    4.908927   4.841643  10.323169   7.819248   3.314660
    27  C    5.496050   3.560294   9.705207   7.094715   3.347046
    28  C    5.898627   5.853036  11.152467   8.767201   4.578086
    29  C    6.389732   4.821960  10.566717   8.109055   4.588460
    30  C    6.563583   5.833271  11.258778   8.889310   5.088604
    31  H    6.676863   6.333633   2.104450   2.970807   7.552966
    32  H    7.294635   8.839814   2.095601   4.798145   9.226740
    33  H    8.560730   9.216940   2.866942   5.249761   9.987675
    34  H    9.442455  10.094210   3.420217   6.137242  10.959780
    35  H    6.058861   4.589574   3.428856   2.107654   6.146487
    36  H    5.925146   5.326473   2.939313   2.109982   6.412192
    37  H    8.983138   8.677061   3.225676   5.183009   9.963392
    38  H    9.554469   9.135128   3.833163   5.627871  10.423197
    39  H    7.246440   8.641989   2.748220   5.013855   9.134524
    40  H    8.824339   9.992689   3.432720   6.154690  10.641713
    41  H    8.151463   8.675177   2.813001   5.094279   9.598356
    42  H    4.546610   2.350294   4.820237   2.112190   3.955221
    43  H    3.588105   6.762490   3.889041   3.929670   6.169214
    44  H    2.104788   3.171256   7.531944   5.023258   0.997443
    45  H    4.480079   3.732179   9.597677   6.874827   2.076502
    46  H    4.924790   2.380815   9.042925   6.203832   2.093937
    47  H    5.705207   2.903659   9.292471   6.634584   3.405638
    48  H    6.390573   6.854393  11.849529   9.565051   5.390003
    49  H    7.190834   5.248945  10.863961   8.482125   5.417406
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.490711   0.000000
    13  C    2.869247   1.537119   0.000000
    14  C    1.554972   3.840141   4.211737   0.000000
    15  C    2.391833   2.517639   1.515220   3.665721   0.000000
    16  C    2.475745   2.467823   3.673274   2.846730   4.179009
    17  C    2.884947   3.831500   4.902682   2.463025   5.072164
    18  C    3.257394   1.530257   2.511006   4.715430   3.192742
    19  C    3.725894   5.673194   6.419811   2.432114   6.044039
    20  C    4.251269   4.955952   6.145990   3.718722   6.427317
    21  C    4.894297   6.537934   7.459929   3.723185   7.252934
    22  C    5.193541   6.311578   7.425858   4.311350   7.508602
    23  C    6.131920   7.953708   8.811100   4.846879   8.466492
    24  C    8.583689  10.341782  11.242059   7.282977  10.916183
    25  C    9.256564  10.955032  11.953555   8.086697  11.621598
    26  C   10.173619  11.662157  12.766461   9.085855  12.562209
    27  C    9.245116  11.075253  12.029424   8.132925  11.560601
    28  C   11.008475  12.441793  13.601407  10.024240  13.386897
    29  C   10.136908  11.877925  12.894564   9.148483  12.431544
    30  C   10.983351  12.536815  13.654507  10.043772  13.317769
    31  H    1.132808   2.884059   3.357932   2.225922   2.709568
    32  H    3.393920   1.134595   2.171367   4.531540   3.461270
    33  H    3.325778   2.179804   1.120864   4.382614   2.163369
    34  H    3.861769   2.176506   1.118959   5.279097   2.168590
    35  H    2.176088   4.654919   4.883238   1.125999   4.024223
    36  H    2.191386   4.136855   4.250802   1.129100   3.771350
    37  H    2.694350   2.850950   2.186341   4.075905   1.122590
    38  H    3.302852   3.500337   2.193478   4.333411   1.122531
    39  H    3.675288   2.189500   3.491005   4.954032   4.170585
    40  H    4.232563   2.165741   2.729160   5.723628   3.631837
    41  H    3.069299   2.197500   2.786048   4.563155   2.914634
    42  H    4.015500   6.247662   6.800598   2.605449   6.186645
    43  H    4.946183   4.632600   5.973357   4.929123   6.686940
    44  H    7.500204   8.899192   9.936990   6.352720   9.856140
    45  H    9.351954  11.017717  11.917070   8.022586  11.666098
    46  H    8.541334  10.493985  11.270149   7.162716  10.805369
    47  H    8.688588  10.677558  11.525531   7.532815  10.942721
    48  H   11.806504  13.098979  14.316898  10.870471  14.186515
    49  H   10.337195  12.142874  13.113482   9.409915  12.557165
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493708   0.000000
    18  C    3.368596   4.604003   0.000000
    19  C    3.752433   2.400296   6.356110   0.000000
    20  C    2.511613   1.379931   5.604699   2.768480   0.000000
    21  C    4.323619   2.832080   7.160317   1.381645   2.473161
    22  C    3.904559   2.523497   6.907775   2.459178   1.499570
    23  C    5.799471   4.311612   8.529383   2.427534   3.887462
    24  C    8.093010   6.603271  10.879835   4.875010   5.895552
    25  C    8.758661   7.303048  11.304384   5.681598   6.537572
    26  C    9.394947   7.986449  11.961800   6.675536   7.036148
    27  C    9.056214   7.635647  11.300509   5.850748   7.051012
    28  C   10.258782   8.905060  12.590259   7.669914   7.960609
    29  C    9.935750   8.577451  11.948914   6.943894   7.963012
    30  C   10.503816   9.168521  12.578002   7.778744   8.379372
    31  H    3.094625   3.406756   3.093523   4.017419   4.668618
    32  H    2.533935   4.023109   2.161816   6.141940   4.948909
    33  H    3.824610   5.023489   3.451459   6.561765   6.221985
    34  H    4.570857   5.881365   2.597806   7.469223   7.074776
    35  H    3.881318   3.369314   5.336766   2.576900   4.507510
    36  H    3.217847   2.942103   5.272270   2.951518   4.128439
    37  H    4.604961   5.452462   2.958852   6.329376   6.781383
    38  H    5.129148   5.967450   4.219358   6.763629   7.332035
    39  H    3.203072   4.336043   1.116392   6.199684   5.121532
    40  H    4.278734   5.610822   1.116440   7.443067   6.568072
    41  H    3.880846   4.892435   1.115870   6.279597   5.980280
    42  H    4.609395   3.390793   6.912225   1.113194   3.880715
    43  H    2.541079   2.539682   5.211839   4.626151   1.936697
    44  H    6.516478   5.081744   9.464247   3.997449   4.118508
    45  H    8.691503   7.217151  11.637358   5.642579   6.406716
    46  H    8.360987   6.871758  11.066545   4.856911   6.367097
    47  H    8.770292   7.357207  10.934620   5.358707   6.959902
    48  H   10.888295   9.578721  13.220318   8.526959   8.541176
    49  H   10.352719   9.042735  12.124418   7.350464   8.555734
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449104   0.000000
    23  C    1.486257   2.589206   0.000000
    24  C    3.808686   4.411997   2.452171   0.000000
    25  C    4.600807   5.072898   3.335502   1.503258   0.000000
    26  C    5.460054   5.596269   4.390088   2.534527   1.410418
    27  C    4.998279   5.678480   3.734489   2.513542   1.396370
    28  C    6.505647   6.596175   5.501275   3.827519   2.447765
    29  C    6.106636   6.655320   4.974797   3.800186   2.428019
    30  C    6.777975   7.063709   5.734367   4.308710   2.805597
    31  H    5.154016   5.510437   6.300601   8.721341   9.230942
    32  H    6.845186   6.403081   8.311293  10.625903  11.270629
    33  H    7.570345   7.504501   8.925503  11.320046  12.147686
    34  H    8.488339   8.398282   9.849264  12.279580  12.939745
    35  H    3.953532   4.832438   4.807297   7.186374   7.933892
    36  H    4.164895   4.724513   5.240370   7.597294   8.563979
    37  H    7.532583   7.820116   8.701608  11.142510  11.721373
    38  H    8.024727   8.366109   9.176643  11.607137  12.384529
    39  H    6.819773   6.412705   8.187753  10.446388  10.773065
    40  H    8.237067   7.922553   9.623418  11.967046  12.390925
    41  H    7.195436   7.143365   8.470423  10.839560  11.215037
    42  H    2.161247   3.469199   2.602107   4.918866   5.745413
    43  H    4.397662   3.223167   5.767474   7.580907   8.135113
    44  H    2.648354   2.634299   2.058850   2.086640   2.836999
    45  H    4.517998   4.928816   3.294828   1.129562   2.149397
    46  H    4.048254   4.951009   2.576747   1.129242   2.152117
    47  H    4.725844   5.652798   3.427352   2.705389   2.158025
    48  H    7.305345   7.222663   6.396964   4.711473   3.444195
    49  H    6.676985   7.329296   5.590691   4.683050   3.426658
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418417   0.000000
    28  C    1.405124   2.806375   0.000000
    29  C    2.801323   1.390147   2.443022   0.000000
    30  C    2.419228   2.415817   1.403815   1.407748   0.000000
    31  H   10.151849   9.070204  10.866642   9.843436  10.715671
    32  H   11.879044  11.514623  12.685298  12.331272  12.893242
    33  H   12.956438  12.326248  13.878091  13.274440  14.020321
    34  H   13.724327  12.984238  14.510797  13.795802  14.537783
    35  H    9.043333   7.811509   9.934769   8.804720   9.817414
    36  H    9.572405   8.720877  10.611675   9.829776  10.719738
    37  H   12.661473  11.545030  13.388014  12.316913  13.218409
    38  H   13.379847  12.315780  14.247412  13.231904  14.169860
    39  H   11.329394  10.798511  11.893678  11.376251  11.910467
    40  H   13.016395  12.398799  13.629350  13.026624  13.628456
    41  H   11.955758  11.079030  12.541391  11.691874  12.409745
    42  H    6.900315   5.737290   7.881764   6.862987   7.855147
    43  H    8.410650   8.722196   9.239598   9.517197   9.756839
    44  H    3.267891   3.876350   4.510376   4.961230   5.217998
    45  H    2.670275   3.367894   4.042630   4.526255   4.789020
    46  H    3.403980   2.633335   4.561539   3.999621   4.785303
    47  H    3.415923   1.103623   3.909913   2.163063   3.418981
    48  H    2.178475   3.905194   1.098826   3.441280   2.179690
    49  H    3.900358   2.170212   3.434290   1.099082   2.173111
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.909884   0.000000
    33  H    4.078340   2.376916   0.000000
    34  H    4.151463   2.607587   1.813296   0.000000
    35  H    2.409445   5.474837   5.155546   5.889641   0.000000
    36  H    3.117524   4.687253   4.137367   5.359844   1.830924
    37  H    2.521424   3.913753   3.107524   2.484661   4.249279
    38  H    3.677831   4.309013   2.458790   2.603990   4.579836
    39  H    3.434820   2.508903   4.314768   3.656267   5.607883
    40  H    4.113245   2.462519   3.619434   2.349007   6.351130
    41  H    2.577190   3.112231   3.862236   2.885269   4.962595
    42  H    4.218969   6.843063   6.960246   7.851413   2.283228
    43  H    5.403552   4.218839   5.995972   6.719368   5.891733
    44  H    7.735977   9.027826   9.981131  10.944602   6.560562
    45  H    9.581947  11.215031  11.911397  12.969047   8.010163
    46  H    8.669616  10.868053  11.345426  12.325349   6.919411
    47  H    8.500511  11.198596  11.828428  12.491234   7.094608
    48  H   11.676087  13.274262  14.585029  15.204866  10.848750
    49  H    9.942483  12.677540  13.561090  13.981978   8.958994
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.439431   0.000000
    38  H    4.218669   1.838243   0.000000
    39  H    5.620257   3.930139   5.242056   0.000000
    40  H    6.181346   3.388630   4.496412   1.811915   0.000000
    41  H    5.235666   2.325502   3.935164   1.814252   1.814507
    42  H    3.063104   6.429389   6.790212   6.870384   7.999392
    43  H    5.232195   7.071722   7.627287   4.593136   5.953120
    44  H    6.673661  10.142198  10.635730   8.948549  10.505075
    45  H    8.224631  11.966720  12.334341  11.195460  12.705030
    46  H    7.434985  11.028129  11.419732  10.729703  12.168646
    47  H    8.110128  10.919534  11.640780  10.527283  12.045016
    48  H   11.452328  14.192922  15.076045  12.465514  14.229816
    49  H   10.149324  12.358661  13.341082  11.582680  13.196268
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.683422   0.000000
    43  H    5.904076   5.721018   0.000000
    44  H    9.595781   4.507233   5.629132   0.000000
    45  H   11.671998   5.749559   7.972117   2.397021   0.000000
    46  H   10.939163   4.646849   8.167864   2.979100   1.834222
    47  H   10.637907   5.060907   8.744010   4.140963   3.695861
    48  H   13.229254   8.821273   9.655441   5.166592   4.752866
    49  H   11.773005   7.161970  10.132980   5.865985   5.483889
                   46         47         48         49
    46  H    0.000000
    47  H    2.402970   0.000000
    48  H    5.525413   5.008710   0.000000
    49  H    4.700291   2.504363   4.343296   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.730138    1.774613   -0.911534
      2          9           0        7.412368   -0.632703    2.834406
      3          8           0       -5.302579   -1.970875   -0.478002
      4          8           0       -3.945511    2.345210    0.249332
      5          8           0       -1.300995    3.008417    0.049679
      6          8           0        1.110047    2.179857   -0.537333
      7          8           0        1.821078   -1.938969   -1.287788
      8          7           0       -4.538320    0.143696    0.383820
      9          7           0       -1.953596   -0.562802   -0.623586
     10          7           0        2.785873    0.124432   -1.535984
     11          6           0       -4.231404   -1.254883    0.154470
     12          6           0       -5.851470    0.471351    0.928514
     13          6           0       -6.959634   -0.375727    0.282630
     14          6           0       -3.050753   -1.478430   -0.832458
     15          6           0       -6.552141   -1.832398    0.193457
     16          6           0       -3.619389    1.143756    0.118678
     17          6           0       -2.226569    0.774673   -0.275016
     18          6           0       -5.910056    0.331772    2.451265
     19          6           0       -0.680855   -0.940705   -0.930508
     20          6           0       -1.198660    1.695224   -0.261003
     21          6           0        0.398010   -0.077777   -0.911876
     22          6           0        0.218232    1.321079   -0.579034
     23          6           0        1.714422   -0.688172   -1.233489
     24          6           0        4.096805   -0.424865   -1.751238
     25          6           0        4.966240   -0.464376   -0.525552
     26          6           0        5.758067    0.645480   -0.164292
     27          6           0        5.006107   -1.611813    0.269211
     28          6           0        6.589624    0.597449    0.967335
     29          6           0        5.820408   -1.681774    1.393723
     30          6           0        6.615262   -0.573216    1.741662
     31          1           0       -4.019895   -1.745058    1.153593
     32          1           0       -6.055874    1.558758    0.677373
     33          1           0       -7.169950    0.015598   -0.746431
     34          1           0       -7.894531   -0.278028    0.889664
     35          1           0       -2.690522   -2.536183   -0.693652
     36          1           0       -3.440659   -1.366828   -1.886207
     37          1           0       -6.479924   -2.294792    1.213841
     38          1           0       -7.262183   -2.422866   -0.444715
     39          1           0       -5.134068    0.971665    2.935733
     40          1           0       -6.915086    0.665162    2.805105
     41          1           0       -5.751000   -0.726233    2.768271
     42          1           0       -0.526367   -2.010473   -1.196835
     43          1           0       -2.224807    3.265505    0.220701
     44          1           0        2.735685    1.097343   -1.321934
     45          1           0        4.604991    0.212138   -2.533469
     46          1           0        3.988673   -1.473630   -2.155698
     47          1           0        4.370123   -2.471606   -0.003302
     48          1           0        7.206032    1.464573    1.242207
     49          1           0        5.849297   -2.588519    2.014174
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3664786      0.0550294      0.0533661
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.4293310745 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330172189962     A.U. after   14 cycles
             Convg  =    0.3020D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000035858    0.000062943    0.000020171
      2        9          -0.000077010    0.000023260   -0.000099536
      3        8           0.000128756   -0.000081175   -0.000154650
      4        8          -0.000107032    0.000116617   -0.000064365
      5        8           0.000026039    0.000147290    0.000067565
      6        8          -0.000486868    0.000112565    0.000030807
      7        8           0.000017305    0.000082127    0.000024406
      8        7          -0.000028783    0.000048660   -0.000116539
      9        7           0.000062854    0.000084562    0.000191020
     10        7          -0.000183003   -0.000084512    0.000396904
     11        6           0.000100403    0.000069283    0.000210141
     12        6           0.000149031   -0.000069813   -0.000017232
     13        6          -0.000154784    0.000042478   -0.000205508
     14        6          -0.000012569    0.000011012   -0.000156520
     15        6          -0.000203169    0.000109585    0.000165501
     16        6           0.000293141   -0.000039655    0.000163759
     17        6           0.000157414   -0.000260323   -0.000103361
     18        6           0.000014075    0.000045816   -0.000074614
     19        6          -0.000433642    0.000051859    0.000005880
     20        6          -0.000316210    0.000107142   -0.000132658
     21        6           0.000049703   -0.000265748   -0.000101942
     22        6           0.000383284    0.000078158    0.000245460
     23        6           0.000300476   -0.000145378   -0.000384286
     24        6          -0.000213933   -0.000026256   -0.000138388
     25        6          -0.000109474    0.000076966    0.000036405
     26        6          -0.000041683   -0.000058370    0.000133039
     27        6           0.000062494   -0.000051368   -0.000165043
     28        6          -0.000025631    0.000002857   -0.000059934
     29        6          -0.000018747    0.000028665   -0.000002284
     30        6           0.000033504   -0.000022267    0.000037081
     31        1          -0.000042537   -0.000040538   -0.000173399
     32        1          -0.000042973    0.000056239    0.000040630
     33        1           0.000057909   -0.000027257    0.000151523
     34        1           0.000091816   -0.000010084   -0.000045485
     35        1           0.000026408   -0.000123451   -0.000007833
     36        1           0.000064536   -0.000040237    0.000150987
     37        1           0.000032471   -0.000031819   -0.000112910
     38        1           0.000159922   -0.000126336    0.000078655
     39        1          -0.000039834    0.000039822    0.000013604
     40        1           0.000016059    0.000017672    0.000035798
     41        1           0.000007606   -0.000080927    0.000019920
     42        1          -0.000013853   -0.000156900   -0.000022174
     43        1           0.000055200    0.000131824   -0.000042104
     44        1           0.000296922    0.000270037   -0.000011945
     45        1           0.000040084    0.000134893    0.000044478
     46        1          -0.000083755   -0.000139828    0.000149553
     47        1           0.000083286   -0.000074587    0.000044412
     48        1          -0.000050543    0.000057990   -0.000006753
     49        1           0.000011193   -0.000053495   -0.000058234
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000486868 RMS     0.000134528

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000486393 RMS     0.000094086
 Search for a local minimum.
 Step number  13 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13
 DE= -2.62D-05 DEPred=-1.83D-05 R= 1.43D+00
 SS=  1.41D+00  RLast= 1.48D-01 DXNew= 1.8175D+00 4.4324D-01
 Trust test= 1.43D+00 RLast= 1.48D-01 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00041   0.00266   0.00419   0.00642   0.00846
     Eigenvalues ---    0.00976   0.01051   0.01146   0.01187   0.01312
     Eigenvalues ---    0.01414   0.01568   0.01584   0.01618   0.01634
     Eigenvalues ---    0.01718   0.01908   0.01975   0.02038   0.02154
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02168   0.02263   0.02419   0.03104
     Eigenvalues ---    0.03497   0.03922   0.04032   0.04436   0.04668
     Eigenvalues ---    0.04815   0.04843   0.04922   0.05051   0.05284
     Eigenvalues ---    0.05463   0.05506   0.05611   0.05755   0.05769
     Eigenvalues ---    0.06094   0.06165   0.06551   0.06680   0.07975
     Eigenvalues ---    0.08130   0.08602   0.09515   0.10332   0.10340
     Eigenvalues ---    0.11690   0.12109   0.13485   0.14961   0.15386
     Eigenvalues ---    0.15753   0.15928   0.15982   0.15989   0.16000
     Eigenvalues ---    0.16002   0.16073   0.16553   0.17120   0.17769
     Eigenvalues ---    0.19713   0.20499   0.21738   0.22305   0.22388
     Eigenvalues ---    0.22568   0.23508   0.23534   0.24326   0.24574
     Eigenvalues ---    0.24674   0.24953   0.24986   0.24999   0.25006
     Eigenvalues ---    0.25052   0.25315   0.25525   0.26082   0.28166
     Eigenvalues ---    0.28800   0.29452   0.29890   0.30977   0.32023
     Eigenvalues ---    0.32390   0.33216   0.33867   0.33906   0.33922
     Eigenvalues ---    0.33962   0.34021   0.34070   0.34112   0.34129
     Eigenvalues ---    0.34211   0.34225   0.34256   0.34283   0.34532
     Eigenvalues ---    0.35097   0.35202   0.35284   0.35327   0.36155
     Eigenvalues ---    0.36732   0.37618   0.39294   0.39949   0.40777
     Eigenvalues ---    0.42119   0.42474   0.42759   0.43118   0.44961
     Eigenvalues ---    0.45803   0.46459   0.46469   0.47621   0.47931
     Eigenvalues ---    0.50097   0.51583   0.53298   0.54237   0.57143
     Eigenvalues ---    0.57392   0.72232   0.84278   0.91284   0.93616
     Eigenvalues ---    1.116281000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-4.26605540D-06.
 DIIS coeffs:      1.20919      0.94954     -0.72636     -0.38921     -0.04315
 Iteration  1 RMS(Cart)=  0.03641688 RMS(Int)=  0.00049475
 Iteration  2 RMS(Cart)=  0.00083458 RMS(Int)=  0.00007412
 Iteration  3 RMS(Cart)=  0.00000036 RMS(Int)=  0.00007412
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55923   0.00006  -0.00004  -0.00003  -0.00006   2.55917
    R2        2.55847   0.00013  -0.00029  -0.00002  -0.00032   2.55816
    R3        2.71232   0.00011   0.00030   0.00059   0.00089   2.71321
    R4        2.69340  -0.00005   0.00004  -0.00022  -0.00023   2.69317
    R5        2.36549   0.00008  -0.00026  -0.00016  -0.00041   2.36508
    R6        3.68791   0.00003   0.00451   0.00366   0.00820   3.69611
    R7        2.55740   0.00027   0.00022   0.00016   0.00036   2.55777
    R8        1.84069   0.00012  -0.00048  -0.00029  -0.00075   1.83993
    R9        2.34095   0.00040  -0.00025  -0.00001  -0.00026   2.34070
   R10        3.97747  -0.00014   0.00957   0.00313   0.01272   3.99019
   R11        2.37446  -0.00009   0.00020  -0.00004   0.00015   2.37461
   R12        2.74031   0.00010  -0.00092  -0.00020  -0.00116   2.73915
   R13        2.75694   0.00009  -0.00058   0.00054   0.00001   2.75695
   R14        2.61497   0.00011  -0.00009   0.00035   0.00024   2.61521
   R15        2.72917   0.00030  -0.00014   0.00021   0.00010   2.72927
   R16        2.66234   0.00012  -0.00001   0.00015   0.00016   2.66250
   R17        2.57508   0.00040  -0.00025   0.00008  -0.00017   2.57491
   R18        2.60469   0.00049  -0.00128  -0.00005  -0.00133   2.60336
   R19        2.71661   0.00040  -0.00005   0.00056   0.00051   2.71712
   R20        1.88489   0.00020  -0.00110  -0.00032  -0.00142   1.88348
   R21        2.93847   0.00021  -0.00069   0.00031  -0.00042   2.93805
   R22        2.14070   0.00018  -0.00078  -0.00004  -0.00082   2.13988
   R23        2.90473   0.00001   0.00033   0.00010   0.00043   2.90517
   R24        2.89177   0.00001  -0.00051   0.00021  -0.00031   2.89146
   R25        2.14407   0.00006  -0.00033  -0.00012  -0.00045   2.14362
   R26        2.86335   0.00002  -0.00016   0.00019   0.00001   2.86337
   R27        2.11813   0.00016  -0.00060   0.00002  -0.00058   2.11754
   R28        2.11453   0.00010  -0.00023   0.00014  -0.00009   2.11443
   R29        2.12783   0.00010  -0.00020   0.00007  -0.00013   2.12770
   R30        2.13369   0.00017  -0.00041   0.00011  -0.00030   2.13339
   R31        2.12139   0.00011  -0.00036   0.00007  -0.00029   2.12109
   R32        2.12128   0.00022  -0.00061   0.00019  -0.00042   2.12086
   R33        2.82270   0.00019  -0.00084   0.00020  -0.00064   2.82206
   R34        2.60769   0.00044  -0.00079   0.00000  -0.00085   2.60684
   R35        2.10967   0.00005  -0.00009   0.00007  -0.00002   2.10965
   R36        2.10977   0.00001   0.00001  -0.00003  -0.00002   2.10975
   R37        2.10869   0.00006  -0.00007   0.00009   0.00003   2.10871
   R38        2.61093   0.00000   0.00010  -0.00019  -0.00007   2.61086
   R39        2.10363   0.00016  -0.00041   0.00018  -0.00023   2.10340
   R40        2.83378   0.00011   0.00080   0.00017   0.00098   2.83475
   R41        2.73841   0.00031  -0.00069  -0.00006  -0.00073   2.73768
   R42        2.80862   0.00008  -0.00080  -0.00035  -0.00116   2.80746
   R43        2.84075   0.00019   0.00005   0.00009   0.00014   2.84089
   R44        2.13456   0.00007  -0.00047  -0.00026  -0.00073   2.13383
   R45        2.13396   0.00015  -0.00022   0.00013  -0.00009   2.13387
   R46        2.66530   0.00011  -0.00042  -0.00022  -0.00064   2.66466
   R47        2.63876   0.00019   0.00010   0.00008   0.00018   2.63894
   R48        2.65530   0.00016  -0.00011  -0.00002  -0.00013   2.65517
   R49        2.62700   0.00007  -0.00007  -0.00024  -0.00032   2.62668
   R50        2.08555   0.00011   0.00005   0.00027   0.00032   2.08586
   R51        2.65283   0.00008  -0.00014  -0.00018  -0.00032   2.65250
   R52        2.07648   0.00008  -0.00020   0.00005  -0.00014   2.07634
   R53        2.66026   0.00006  -0.00011  -0.00008  -0.00018   2.66007
   R54        2.07696   0.00008  -0.00018   0.00005  -0.00013   2.07683
    A1        1.98039   0.00004  -0.00047   0.00026  -0.00026   1.98013
    A2        1.94780   0.00016   0.00005   0.00040   0.00041   1.94821
    A3        2.05574  -0.00001  -0.00178  -0.00115  -0.00313   2.05262
    A4        2.12488  -0.00002   0.00252   0.00113   0.00275   2.12763
    A5        2.10244   0.00004   0.00033   0.00026   0.00023   2.10268
    A6        2.08342  -0.00011  -0.00014  -0.00033  -0.00062   2.08280
    A7        2.09573   0.00015  -0.00052   0.00011  -0.00035   2.09538
    A8        2.09436  -0.00003  -0.00034  -0.00007  -0.00044   2.09392
    A9        2.11351   0.00006   0.00022  -0.00010   0.00006   2.11357
   A10        2.08156  -0.00022   0.00328   0.00072   0.00392   2.08548
   A11        2.03837   0.00015  -0.00035   0.00038  -0.00004   2.03833
   A12        1.97453  -0.00002  -0.00070   0.00011  -0.00050   1.97403
   A13        1.78775   0.00006  -0.00156  -0.00055  -0.00200   1.78575
   A14        1.88824  -0.00003   0.00057  -0.00013   0.00041   1.88865
   A15        1.98203   0.00002   0.00253   0.00188   0.00410   1.98613
   A16        1.89373   0.00000  -0.00105  -0.00112  -0.00209   1.89165
   A17        1.93459  -0.00003   0.00019  -0.00021   0.00004   1.93462
   A18        1.94793   0.00000   0.00021   0.00041   0.00067   1.94860
   A19        1.96655   0.00002  -0.00172  -0.00076  -0.00248   1.96407
   A20        1.87000  -0.00003   0.00194   0.00080   0.00270   1.87271
   A21        1.91799  -0.00002   0.00009  -0.00009  -0.00005   1.91794
   A22        1.88102   0.00003  -0.00054  -0.00031  -0.00084   1.88018
   A23        1.87631   0.00000   0.00012  -0.00003   0.00010   1.87641
   A24        1.93974   0.00003  -0.00070  -0.00003  -0.00074   1.93901
   A25        1.90567   0.00002  -0.00008   0.00006  -0.00003   1.90565
   A26        1.90316   0.00002  -0.00003   0.00017   0.00016   1.90332
   A27        1.90929  -0.00005   0.00065   0.00003   0.00071   1.91000
   A28        1.91831  -0.00002  -0.00005  -0.00022  -0.00030   1.91801
   A29        1.88684   0.00000   0.00023  -0.00002   0.00021   1.88706
   A30        1.97564   0.00004   0.00109   0.00108   0.00189   1.97753
   A31        1.91208   0.00003  -0.00091  -0.00014  -0.00097   1.91111
   A32        1.91203   0.00000   0.00011  -0.00030  -0.00010   1.91193
   A33        1.87519  -0.00003  -0.00038  -0.00026  -0.00053   1.87466
   A34        1.89223  -0.00002  -0.00040  -0.00038  -0.00074   1.89149
   A35        1.89481  -0.00002   0.00048  -0.00004   0.00041   1.89522
   A36        1.93575   0.00001  -0.00030   0.00032   0.00000   1.93575
   A37        1.90900   0.00001  -0.00013   0.00007  -0.00007   1.90893
   A38        1.80865   0.00002   0.00014   0.00009   0.00025   1.80890
   A39        1.93884  -0.00002  -0.00018  -0.00018  -0.00036   1.93848
   A40        1.94877  -0.00001  -0.00001  -0.00030  -0.00031   1.94846
   A41        1.91854  -0.00001   0.00051   0.00003   0.00053   1.91907
   A42        2.09514   0.00013   0.00019   0.00066   0.00099   2.09613
   A43        2.10320  -0.00017   0.00060  -0.00014   0.00052   2.10372
   A44        2.08420   0.00003  -0.00088  -0.00062  -0.00177   2.08243
   A45        2.07197   0.00006  -0.00086  -0.00027  -0.00123   2.07074
   A46        2.08459   0.00003   0.00007  -0.00006   0.00006   2.08465
   A47        2.12595  -0.00008   0.00073   0.00029   0.00106   2.12701
   A48        1.93150  -0.00002   0.00009   0.00003   0.00012   1.93162
   A49        1.89928  -0.00004   0.00019  -0.00001   0.00018   1.89946
   A50        1.94305  -0.00007   0.00052   0.00004   0.00056   1.94361
   A51        1.89339   0.00003   0.00009   0.00011   0.00020   1.89359
   A52        1.89768   0.00005  -0.00061  -0.00007  -0.00068   1.89701
   A53        1.89802   0.00005  -0.00030  -0.00010  -0.00039   1.89762
   A54        2.15685  -0.00001   0.00039   0.00011   0.00048   2.15733
   A55        2.03758  -0.00001   0.00042   0.00017   0.00059   2.03817
   A56        2.08870   0.00002  -0.00082  -0.00028  -0.00108   2.08762
   A57        2.20598   0.00001  -0.00005   0.00033   0.00023   2.20621
   A58        1.94147   0.00005  -0.00018  -0.00037  -0.00048   1.94099
   A59        2.13558  -0.00006   0.00020   0.00004   0.00022   2.13580
   A60        2.10497   0.00006  -0.00007   0.00002  -0.00004   2.10494
   A61        2.01773  -0.00004  -0.00029  -0.00002  -0.00030   2.01743
   A62        2.16041  -0.00002   0.00035   0.00000   0.00032   2.16073
   A63        2.09453   0.00014  -0.00087  -0.00017  -0.00104   2.09349
   A64        2.19892  -0.00015   0.00117   0.00021   0.00136   2.20028
   A65        1.98973   0.00001  -0.00027  -0.00004  -0.00032   1.98941
   A66        2.10761  -0.00004   0.00004  -0.00034  -0.00030   2.10732
   A67        2.08674  -0.00005   0.00009   0.00021   0.00030   2.08705
   A68        2.08734   0.00009  -0.00006   0.00018   0.00010   2.08744
   A69        1.99915   0.00017  -0.00064   0.00018  -0.00046   1.99869
   A70        1.87389  -0.00008   0.00108   0.00049   0.00157   1.87546
   A71        1.89777  -0.00004  -0.00036  -0.00072  -0.00108   1.89669
   A72        1.89574   0.00004   0.00070   0.00151   0.00221   1.89795
   A73        1.89970  -0.00010  -0.00092  -0.00139  -0.00232   1.89739
   A74        1.89525   0.00000   0.00022  -0.00005   0.00017   1.89543
   A75        2.10931   0.00023   0.00078   0.00151   0.00229   2.11160
   A76        2.09691  -0.00022  -0.00077  -0.00161  -0.00239   2.09453
   A77        2.07694  -0.00001  -0.00001   0.00010   0.00010   2.07703
   A78        2.09806   0.00009   0.00026   0.00062   0.00088   2.09894
   A79        2.07724  -0.00004  -0.00022  -0.00041  -0.00063   2.07660
   A80        2.10788  -0.00005  -0.00004  -0.00021  -0.00025   2.10763
   A81        2.11587   0.00002   0.00005   0.00002   0.00007   2.11594
   A82        2.07508  -0.00006  -0.00057  -0.00073  -0.00130   2.07378
   A83        2.09220   0.00004   0.00051   0.00071   0.00122   2.09342
   A84        2.07549   0.00003   0.00013   0.00015   0.00028   2.07577
   A85        2.10188  -0.00001  -0.00012  -0.00004  -0.00016   2.10173
   A86        2.10581  -0.00003  -0.00001  -0.00011  -0.00012   2.10568
   A87        2.08408   0.00000  -0.00010  -0.00007  -0.00017   2.08391
   A88        2.11013  -0.00001   0.00021   0.00001   0.00022   2.11035
   A89        2.08897   0.00001  -0.00011   0.00006  -0.00005   2.08893
   A90        2.08586  -0.00001   0.00009  -0.00004   0.00006   2.08591
   A91        2.09130   0.00000  -0.00005   0.00003  -0.00003   2.09127
   A92        2.10603   0.00001  -0.00004   0.00001  -0.00003   2.10600
    D1       -0.92121   0.00004  -0.00330  -0.00055  -0.00398  -0.92518
    D2       -3.06159  -0.00001  -0.00498  -0.00253  -0.00738  -3.06898
    D3        1.17736   0.00000  -0.00467  -0.00198  -0.00663   1.17073
    D4        1.02209  -0.00003   0.00056  -0.00115  -0.00060   1.02149
    D5       -1.12231  -0.00002   0.00108  -0.00119  -0.00010  -1.12242
    D6        3.11548  -0.00003   0.00048  -0.00130  -0.00082   3.11466
    D7       -0.06079   0.00005  -0.00087   0.00248   0.00161  -0.05918
    D8        3.09980   0.00002   0.00073   0.00215   0.00288   3.10268
    D9        0.78010  -0.00005   0.00487   0.00158   0.00652   0.78662
   D10        2.80835   0.00002   0.00412   0.00225   0.00642   2.81477
   D11       -1.31534   0.00000   0.00533   0.00244   0.00775  -1.30759
   D12       -2.37816  -0.00004   0.02872   0.01875   0.04756  -2.33060
   D13       -0.34991   0.00003   0.02796   0.01942   0.04747  -0.30244
   D14        1.80959   0.00001   0.02917   0.01961   0.04880   1.85839
   D15       -0.72247   0.00002  -0.00428  -0.00163  -0.00593  -0.72840
   D16        1.44528   0.00001  -0.00532  -0.00201  -0.00737   1.43792
   D17       -2.77780   0.00000  -0.00492  -0.00197  -0.00694  -2.78474
   D18        2.43556   0.00001  -0.02790  -0.01858  -0.04638   2.38918
   D19       -1.67987   0.00000  -0.02894  -0.01895  -0.04782  -1.72769
   D20        0.38023  -0.00001  -0.02854  -0.01892  -0.04739   0.33284
   D21        3.06409   0.00006  -0.02049  -0.01379  -0.03439   3.02971
   D22       -0.11596  -0.00003  -0.02479  -0.01679  -0.04165  -0.15761
   D23       -0.09460   0.00007   0.00388   0.00382   0.00778  -0.08682
   D24        3.00853  -0.00003  -0.00042   0.00082   0.00052   3.00905
   D25       -0.65793   0.00003  -0.00441  -0.00181  -0.00614  -0.66408
   D26       -2.75029   0.00003  -0.00401  -0.00209  -0.00603  -2.75633
   D27        1.45611   0.00003  -0.00411  -0.00178  -0.00588   1.45023
   D28        2.63265  -0.00002   0.00384   0.00041   0.00429   2.63694
   D29        0.54029  -0.00003   0.00424   0.00013   0.00441   0.54470
   D30       -1.53649  -0.00002   0.00414   0.00043   0.00455  -1.53194
   D31        0.19869  -0.00003   0.00852   0.00501   0.01351   0.21220
   D32       -2.98156  -0.00004   0.00673   0.00388   0.01058  -2.97098
   D33       -3.09178   0.00005   0.00026   0.00282   0.00309  -3.08869
   D34        0.01116   0.00004  -0.00153   0.00168   0.00016   0.01132
   D35        3.00213   0.00001  -0.00573  -0.00381  -0.00953   2.99260
   D36       -0.15123   0.00000  -0.00660  -0.00394  -0.01053  -0.16176
   D37        0.01046  -0.00004   0.00256  -0.00156   0.00100   0.01146
   D38        3.14029  -0.00005   0.00169  -0.00169  -0.00001   3.14029
   D39       -0.14292   0.00000   0.00807   0.00387   0.01197  -0.13095
   D40        3.05751   0.00001   0.00689   0.00285   0.00977   3.06728
   D41       -2.94024   0.00002  -0.00194   0.00044  -0.00153  -2.94177
   D42        0.26018   0.00002  -0.00312  -0.00058  -0.00373   0.25646
   D43       -1.62298   0.00018  -0.00087   0.01191   0.01106  -1.61192
   D44        2.55361   0.00008  -0.00212   0.00953   0.00742   2.56103
   D45        0.50620   0.00015  -0.00277   0.00969   0.00694   0.51314
   D46        1.18248   0.00010   0.00965   0.01533   0.02496   1.20744
   D47       -0.92412  -0.00001   0.00839   0.01294   0.02132  -0.90280
   D48       -2.97152   0.00006   0.00774   0.01311   0.02084  -2.95068
   D49        2.85965   0.00002  -0.01403  -0.00919  -0.02323   2.83642
   D50       -1.31020   0.00005  -0.01475  -0.00886  -0.02363  -1.33384
   D51        0.73447   0.00001  -0.01460  -0.00925  -0.02382   0.71065
   D52        0.72435   0.00000  -0.01351  -0.00997  -0.02351   0.70084
   D53        2.83767   0.00003  -0.01423  -0.00965  -0.02391   2.81376
   D54       -1.40084  -0.00001  -0.01408  -0.01003  -0.02410  -1.42494
   D55       -1.41273   0.00000  -0.01411  -0.00971  -0.02379  -1.43652
   D56        0.70060   0.00004  -0.01483  -0.00939  -0.02419   0.67640
   D57        2.74527  -0.00001  -0.01468  -0.00977  -0.02438   2.72089
   D58        0.78608  -0.00001   0.00179   0.00034   0.00217   0.78825
   D59       -1.32166   0.00002   0.00148   0.00027   0.00177  -1.31989
   D60        2.90341   0.00000   0.00126   0.00016   0.00143   2.90485
   D61       -1.40871  -0.00002   0.00381   0.00109   0.00494  -1.40377
   D62        2.76674   0.00001   0.00350   0.00103   0.00454   2.77127
   D63        0.70862  -0.00001   0.00328   0.00092   0.00420   0.71283
   D64        2.83478  -0.00003   0.00393   0.00135   0.00532   2.84010
   D65        0.72704   0.00000   0.00362   0.00129   0.00492   0.73196
   D66       -1.33108  -0.00002   0.00340   0.00117   0.00459  -1.32649
   D67        0.99381  -0.00001   0.00576   0.00170   0.00744   1.00125
   D68        3.07272  -0.00001   0.00604   0.00185   0.00787   3.08059
   D69       -1.11882  -0.00002   0.00612   0.00174   0.00784  -1.11097
   D70       -3.10522  -0.00001   0.00483   0.00161   0.00646  -3.09877
   D71       -1.02631  -0.00001   0.00511   0.00176   0.00688  -1.01943
   D72        1.06534  -0.00002   0.00519   0.00165   0.00686   1.07219
   D73       -1.06258   0.00001   0.00430   0.00118   0.00549  -1.05709
   D74        1.01633   0.00001   0.00458   0.00133   0.00591   1.02225
   D75        3.10798   0.00000   0.00466   0.00122   0.00589   3.11387
   D76       -0.94653   0.00002   0.00043   0.00126   0.00171  -0.94481
   D77        1.18053   0.00003  -0.00007   0.00145   0.00138   1.18191
   D78       -2.95418  -0.00001   0.00045   0.00113   0.00159  -2.95259
   D79        1.15908   0.00003   0.00032   0.00134   0.00168   1.16076
   D80       -2.99705   0.00004  -0.00018   0.00153   0.00135  -2.99570
   D81       -0.84857   0.00001   0.00034   0.00122   0.00156  -0.84701
   D82       -3.05496  -0.00001   0.00096   0.00121   0.00219  -3.05277
   D83       -0.92791   0.00000   0.00046   0.00139   0.00186  -0.92605
   D84        1.22058  -0.00003   0.00098   0.00108   0.00207   1.22264
   D85       -2.96294  -0.00006   0.00109   0.00078   0.00184  -2.96110
   D86        0.21826  -0.00006   0.00293   0.00195   0.00487   0.22314
   D87        0.21730   0.00002   0.00541   0.00378   0.00912   0.22642
   D88       -2.88469   0.00003   0.00725   0.00495   0.01215  -2.87253
   D89        3.14091  -0.00001   0.00075  -0.00027   0.00049   3.14140
   D90       -0.02165   0.00003  -0.00102   0.00010  -0.00091  -0.02256
   D91       -0.04057  -0.00001  -0.00113  -0.00145  -0.00259  -0.04317
   D92        3.08005   0.00002  -0.00289  -0.00108  -0.00399   3.07606
   D93       -0.02120  -0.00002  -0.00092  -0.00044  -0.00135  -0.02255
   D94        3.10751  -0.00002  -0.00134  -0.00061  -0.00194   3.10557
   D95        3.13249  -0.00001  -0.00003  -0.00031  -0.00034   3.13215
   D96       -0.02199  -0.00001  -0.00045  -0.00048  -0.00093  -0.02292
   D97       -0.00261   0.00005  -0.00175  -0.00137  -0.00312  -0.00574
   D98        3.13445  -0.00005   0.00094  -0.00158  -0.00065   3.13380
   D99       -3.12610   0.00002  -0.00023  -0.00169  -0.00192  -3.12802
   D100       0.01097  -0.00008   0.00246  -0.00191   0.00055   0.01152
   D101      -3.13641  -0.00004   0.00135   0.00183   0.00319  -3.13322
   D102       0.01003   0.00007  -0.00151   0.00206   0.00055   0.01058
   D103       0.01916  -0.00004   0.00182   0.00201   0.00383   0.02299
   D104      -3.11759   0.00007  -0.00104   0.00223   0.00119  -3.11639
   D105      -0.19674   0.00002  -0.00498  -0.00336  -0.00833  -0.20508
   D106       2.88673   0.00001  -0.00381  -0.00237  -0.00618   2.88054
   D107       2.93151   0.00002  -0.00542  -0.00353  -0.00895   2.92256
   D108      -0.26821   0.00001  -0.00426  -0.00254  -0.00680  -0.27500
   D109      -1.51943  -0.00011  -0.02284  -0.03051  -0.05335  -1.57277
   D110       1.62956  -0.00011  -0.02263  -0.03034  -0.05297   1.57659
   D111       0.57505  -0.00008  -0.02138  -0.02867  -0.05005   0.52501
   D112      -2.55914  -0.00008  -0.02117  -0.02850  -0.04967  -2.60881
   D113       2.63563  -0.00011  -0.02124  -0.02865  -0.04990   2.58573
   D114      -0.49857  -0.00011  -0.02103  -0.02849  -0.04952  -0.54808
   D115       0.01651  -0.00001   0.00025  -0.00005   0.00021   0.01672
   D116      -3.12010   0.00000   0.00052   0.00043   0.00094  -3.11915
   D117      -3.13239  -0.00001   0.00004  -0.00022  -0.00018  -3.13257
   D118       0.01418   0.00000   0.00031   0.00025   0.00056   0.01474
   D119       3.12096   0.00001  -0.00067  -0.00034  -0.00101   3.11995
   D120      -0.02905   0.00000  -0.00114  -0.00106  -0.00220  -0.03125
   D121      -0.01337   0.00001  -0.00047  -0.00018  -0.00065  -0.01402
   D122       3.11981   0.00000  -0.00094  -0.00090  -0.00184   3.11797
   D123       3.13976   0.00000   0.00028   0.00035   0.00063   3.14039
   D124       0.00230   0.00000   0.00048   0.00034   0.00082   0.00312
   D125      -0.00676   0.00000   0.00003  -0.00012  -0.00009  -0.00685
   D126       3.13897   0.00000   0.00023  -0.00013   0.00010   3.13907
   D127       0.00514  -0.00001   0.00029  -0.00003   0.00026   0.00540
   D128      -3.13913  -0.00001   0.00065   0.00014   0.00079  -3.13835
   D129      -3.12796   0.00000   0.00078   0.00070   0.00148  -3.12648
   D130       0.01095   0.00000   0.00113   0.00087   0.00200   0.01296
   D131       3.14135   0.00000  -0.00023  -0.00014  -0.00037   3.14098
   D132      -0.00168   0.00000  -0.00021  -0.00010  -0.00030  -0.00198
   D133      -0.00438   0.00000  -0.00043  -0.00013  -0.00056  -0.00494
   D134       3.13577   0.00000  -0.00041  -0.00008  -0.00049   3.13528
   D135      -3.14050   0.00000   0.00008   0.00022   0.00029  -3.14020
   D136       0.00254   0.00000   0.00005   0.00017   0.00022   0.00276
   D137       0.00374   0.00000  -0.00028   0.00005  -0.00023   0.00351
   D138      -3.13641   0.00000  -0.00030   0.00000  -0.00030  -3.13671
         Item               Value     Threshold  Converged?
 Maximum Force            0.000486     0.000450     NO 
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.183104     0.001800     NO 
 RMS     Displacement     0.036463     0.001200     NO 
 Predicted change in Energy=-1.800030D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.715016    1.510699    1.506697
      2          9           0       -7.386342    0.163732   -2.740912
      3          8           0        5.367654   -2.024653   -0.055812
      4          8           0        4.056962    2.329103    0.317346
      5          8           0        1.423818    2.950426    0.730942
      6          8           0       -0.989690    2.026258    1.129539
      7          8           0       -1.755614   -2.137245    0.792609
      8          7           0        4.603563    0.231585   -0.404067
      9          7           0        2.031470   -0.680726    0.450786
     10          7           0       -2.681762   -0.202288    1.595625
     11          6           0        4.294676   -1.181248   -0.501703
     12          6           0        5.913059    0.671324   -0.873410
     13          6           0        7.024535   -0.301044   -0.446136
     14          6           0        3.118543   -1.630754    0.410387
     15          6           0        6.613190   -1.739350   -0.686947
     16          6           0        3.711449    1.139467    0.139153
     17          6           0        2.319744    0.698401    0.453444
     18          6           0        5.954438    0.875566   -2.389247
     19          6           0        0.757582   -1.110328    0.672798
     20          6           0        1.306297    1.602496    0.695329
     21          6           0       -0.308388   -0.259951    0.895073
     22          6           0       -0.112171    1.174973    0.930770
     23          6           0       -1.628771   -0.918160    1.069672
     24          6           0       -3.995485   -0.778231    1.694653
     25          6           0       -4.885844   -0.507683    0.513945
     26          6           0       -5.719063    0.629336    0.478501
     27          6           0       -4.902966   -1.393622   -0.565378
     28          6           0       -6.569115    0.863438   -0.615475
     29          6           0       -5.734987   -1.181900   -1.658519
     30          6           0       -6.571434   -0.049947   -1.681281
     31          1           0        4.079688   -1.425685   -1.586281
     32          1           0        6.126069    1.674182   -0.387953
     33          1           0        7.244450   -0.153442    0.642667
     34          1           0        7.954494   -0.069229   -1.023539
     35          1           0        2.742566   -2.615470    0.014534
     36          1           0        3.518652   -1.791475    1.453743
     37          1           0        6.532801   -1.957559   -1.785028
     38          1           0        7.325632   -2.459878   -0.204407
     39          1           0        5.180605    1.614100   -2.708706
     40          1           0        6.959451    1.270844   -2.672299
     41          1           0        5.780201   -0.082929   -2.933422
     42          1           0        0.589581   -2.210545    0.657693
     43          1           0        2.348057    3.233244    0.613515
     44          1           0       -2.621645    0.791162    1.648926
     45          1           0       -4.482337   -0.354066    2.620986
     46          1           0       -3.891781   -1.895454    1.821699
     47          1           0       -4.232999   -2.270586   -0.544588
     48          1           0       -7.217811    1.750013   -0.636234
     49          1           0       -5.746410   -1.884199   -2.503785
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.759184   0.000000
     3  O   11.737364  13.216020   0.000000
     4  O    9.878052  12.041220   4.562055   0.000000
     5  O    7.323767   9.871087   6.397205   2.736887   0.000000
     6  O    4.768308   7.704970   7.630908   5.120553   2.614954
     7  O    5.430864   7.034583   7.174499   7.345759   5.999748
     8  N   10.571671  12.215698   2.407431   2.284467   4.334872
     9  N    8.119442   9.979740   3.632204   3.630358   3.692288
    10  N    3.484661   6.408791   8.416730   7.311111   5.248148
    11  C   10.558134  11.969512   1.435768   3.612467   5.179959
    12  C   11.898807  13.439468   2.869534   2.758845   5.284083
    13  C   13.015073  14.599842   2.422485   4.038201   6.582218
    14  C    9.439407  11.113212   2.330450   4.070596   4.895105
    15  C   12.936752  14.276813   1.425163   4.908687   7.136805
    16  C    9.532378  11.506859   3.576685   1.251546   2.977086
    17  C    8.144111  10.232199   4.118751   2.386554   2.439530
    18  C   12.319007  13.364385   3.768355   3.610932   5.879383
    19  C    7.032759   8.921891   4.756009   4.779324   4.115455
    20  C    7.068634   9.457260   5.496821   2.870015   1.353511
    21  C    5.721967   7.968521   6.019619   5.108156   3.651574
    22  C    5.642365   8.210812   6.421793   4.369208   2.356146
    23  C    4.773652   6.988610   7.172238   6.590771   4.939533
    24  C    2.869027   5.662106   9.606563   8.740389   6.648343
    25  C    2.397279   4.159012  10.380753   9.384018   7.198433
    26  C    1.354253   3.655302  11.412468   9.924004   7.514781
    27  C    3.658962   3.650405  10.302596   9.742597   7.783276
    28  C    2.377403   2.382211  12.293931  10.767166   8.369907
    29  C    4.155608   2.389409  11.249334  10.588364   8.604308
    30  C    3.651338   1.353718  12.209972  11.073265   8.873844
    31  H   10.682935  11.633111   2.088050   4.209839   5.619031
    32  H   11.992820  13.798664   3.790368   2.282011   4.999189
    33  H   13.094414  15.020296   2.740743   4.053263   6.597086
    34  H   13.991204  15.438423   3.384069   4.768724   7.405826
    35  H    9.527986  10.858694   2.691672   5.125245   5.764680
    36  H    9.806518  11.846386   2.398319   4.308172   5.234157
    37  H   13.148129  14.112269   2.086206   5.378217   7.517987
    38  H   13.738699  15.157815   2.011263   5.821577   8.060872
    39  H   11.683103  12.650406   4.507034   3.306175   5.265966
    40  H   13.347796  14.388613   4.498903   4.299108   6.711652
    41  H   12.425551  13.170260   3.495872   4.399425   6.450339
    42  H    7.369967   8.989052   4.834627   5.722497   5.228473
    43  H    8.293256  10.743957   6.100118   1.955899   0.973650
    44  H    3.179137   6.508970   8.640824   6.981559   4.676632
    45  H    2.497696   6.119747  10.343037   9.242607   7.026706
    46  H    3.876248   6.104885   9.448749   9.126471   7.275156
    47  H    4.549974   4.548991   9.616232   9.519639   7.802917
    48  H    2.628272   2.640902  13.152145  11.329835   8.831076
    49  H    5.254549   2.634317  11.381332  11.037065   9.233051
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246754   0.000000
     8  N    6.071019   6.890756   0.000000
     9  N    4.112891   4.071890   2.859851   0.000000
    10  N    2.836681   2.290555   7.567230   4.873819   0.000000
    11  C    6.393244   6.260606   1.449497   2.505965   7.350363
    12  C    7.314068   8.335000   1.458915   4.318364   8.985003
    13  C    8.492754   9.055227   2.479227   5.087172   9.919210
    14  C    5.546936   4.915286   2.517325   1.444270   6.090061
    15  C    8.676589   8.507896   2.828994   4.838107   9.693752
    16  C    4.885485   6.407232   1.383909   2.496507   6.692888
    17  C    3.629416   4.976390   2.483761   1.408936   5.208731
    18  C    7.869362   8.868266   2.486064   5.086995   9.572091
    19  C    3.619357   2.717548   4.213305   1.362584   3.674947
    20  C    2.374798   4.834297   3.736313   2.408066   4.469048
    21  C    2.397060   2.372592   5.104571   2.418549   2.475277
    22  C    1.238643   3.700105   4.990983   2.875621   2.990264
    23  C    3.013570   1.256591   6.506597   3.719779   1.377639
    24  C    4.149617   2.770852   8.908871   6.154746   1.437841
    25  C    4.688266   3.539981   9.562328   6.919766   2.474122
    26  C    4.974155   4.843714  10.367919   7.860521   3.341371
    27  C    5.466448   3.507553   9.645797   7.044658   3.320084
    28  C    5.960471   5.844364  11.192528   8.802921   4.597418
    29  C    6.370510   4.770338  10.509862   8.063386   4.568509
    30  C    6.585378   5.802505  11.251271   8.885581   5.088307
    31  H    6.707472   6.341623   2.102051   2.983254   7.572214
    32  H    7.284282   8.834117   2.097467   4.797376   9.221367
    33  H    8.531659   9.217327   2.866738   5.243092   9.971971
    34  H    9.435319  10.092635   3.420961   6.134312  10.954801
    35  H    6.059589   4.589959   3.426990   2.106943   6.143829
    36  H    5.916532   5.326776   2.953179   2.109834   6.402405
    37  H    8.997409   8.681839   3.228214   5.185668   9.970855
    38  H    9.541981   9.141507   3.833209   5.623416  10.415601
    39  H    7.278361   8.628032   2.748761   5.016540   9.145674
    40  H    8.843837   9.978628   3.431493   6.152015  10.646045
    41  H    8.172377   8.654018   2.807317   5.085588   9.598506
    42  H    4.546123   2.350216   4.816989   2.112392   3.951518
    43  H    3.586593   6.761238   3.890081   3.930123   6.169805
    44  H    2.111517   3.171569   7.532034   5.025283   0.996693
    45  H    4.482069   3.736001   9.594139   6.873583   2.077612
    46  H    4.927580   2.383421   9.035995   6.199989   2.093339
    47  H    5.637786   2.818388   9.185066   6.539265   3.356293
    48  H    6.479488   6.854777  11.920755   9.624931   5.419263
    49  H    7.149763   5.182345  10.770669   8.406739   5.387584
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.487841   0.000000
    13  C    2.868793   1.537348   0.000000
    14  C    1.554752   3.841486   4.214087   0.000000
    15  C    2.391924   2.517201   1.515228   3.664491   0.000000
    16  C    2.477210   2.468103   3.659805   2.845914   4.170147
    17  C    2.888900   3.830560   4.893177   2.462701   5.067228
    18  C    3.247786   1.530095   2.511015   4.707642   3.188975
    19  C    3.727669   5.669566   6.417292   2.431839   6.044230
    20  C    4.255882   4.954824   6.133894   3.717437   6.421973
    21  C    4.897752   6.534617   7.454682   3.722618   7.252562
    22  C    5.198467   6.309685   7.416674   4.310501   7.506048
    23  C    6.133976   7.948662   8.806713   4.845558   8.466993
    24  C    8.585638  10.338056  11.236170   7.279116  10.915116
    25  C    9.261058  10.951307  11.950798   8.083454  11.626992
    26  C   10.223208  11.710495  12.810927   9.122277  12.611638
    27  C    9.200314  11.015684  11.978030   8.084117  11.521985
    28  C   11.055119  12.486318  13.644486  10.056049  13.436993
    29  C   10.096156  11.820652  12.847224   9.103122  12.398878
    30  C   10.988339  12.531379  13.654267  10.038411  13.329557
    31  H    1.132377   2.875219   3.352144   2.225429   2.706625
    32  H    3.394175   1.134356   2.170747   4.539291   3.461052
    33  H    3.326731   2.179754   1.120554   4.388566   2.163670
    34  H    3.860462   2.176790   1.118909   5.280239   2.168339
    35  H    2.175440   4.652256   4.889175   1.125933   4.030061
    36  H    2.190516   4.149001   4.257010   1.128942   3.763168
    37  H    2.694213   2.850641   2.185972   4.072322   1.122435
    38  H    3.303024   3.499621   2.193092   4.331860   1.122309
    39  H    3.670110   2.189436   3.490999   4.950750   4.169585
    40  H    4.221998   2.165725   2.725963   5.716187   3.622539
    41  H    3.053906   2.197771   2.789718   4.545464   2.912773
    42  H    4.016389   6.244106   6.802445   2.606332   6.189826
    43  H    4.951846   4.635042   5.956802   4.928832   6.679015
    44  H    7.506737   8.900434   9.931313   6.352119   9.856063
    45  H    9.352613  11.014830  11.908742   8.018108  11.660709
    46  H    8.539693  10.487462  11.262822   7.155872  10.801485
    47  H    8.597077  10.569080  11.428948   7.440869  10.860124
    48  H   11.880562  13.177237  14.390531  10.925439  14.264460
    49  H   10.262840  12.047077  13.032165   9.335097  12.493262
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493372   0.000000
    18  C    3.390200   4.617714   0.000000
    19  C    3.751224   2.399992   6.350370   0.000000
    20  C    2.511669   1.379483   5.625678   2.767853   0.000000
    21  C    4.323063   2.832059   7.162343   1.381608   2.473018
    22  C    3.904867   2.523722   6.922131   2.458784   1.500086
    23  C    5.798072   4.310890   8.525645   2.426750   3.886960
    24  C    8.092834   6.603269  10.881831   4.872999   5.897067
    25  C    8.761679   7.306080  11.307238   5.677735   6.544339
    26  C    9.450394   8.039143  12.023113   6.709033   7.095755
    27  C    9.006722   7.588287  11.240949   5.801305   7.008641
    28  C   10.311918   8.954421  12.648550   7.696486   8.017888
    29  C    9.892195   8.536663  11.891585   6.898813   7.929258
    30  C   10.510298   9.174428  12.579955   7.770494   8.392704
    31  H    3.113314   3.430688   3.074930   4.029798   4.697587
    32  H    2.528666   4.018483   2.161579   6.139979   4.940531
    33  H    3.795687   5.001417   3.451882   6.557133   6.192557
    34  H    4.562481   5.875470   2.599619   7.467060   7.067369
    35  H    3.879925   3.369445   5.318046   2.576611   4.507504
    36  H    3.218033   2.938956   5.273968   2.949126   4.121742
    37  H    4.610214   5.460286   2.954011   6.333392   6.792828
    38  H    5.112302   5.955367   4.216501   6.762399   7.317431
    39  H    3.239445   4.361448   1.116380   6.198404   5.157311
    40  H    4.297795   5.623597   1.116429   7.437932   6.588555
    41  H    3.900603   4.904702   1.115884   6.267939   6.002025
    42  H    4.608418   3.390744   6.898523   1.113073   3.879998
    43  H    2.543178   2.540050   5.251782   4.625985   1.936826
    44  H    6.519878   5.084792   9.479619   3.998458   4.122662
    45  H    8.690699   7.216248  11.642195   5.641287   6.406604
    46  H    8.357679   6.869006  11.061584   4.853141   6.365876
    47  H    8.672382   7.262878  10.820578   5.266320   6.871823
    48  H   10.973728   9.657031  13.317126   8.573331   8.628745
    49  H   10.275154   8.970946  12.022449   7.279524   8.493059
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.448718   0.000000
    23  C    1.485642   2.588547   0.000000
    24  C    3.808231   4.413463   2.451840   0.000000
    25  C    4.599971   5.078684   3.329543   1.503332   0.000000
    26  C    5.499069   5.651505   4.413017   2.535940   1.410079
    27  C    4.952602   5.638072   3.690502   2.511965   1.396467
    28  C    6.537619   6.646809   5.515507   3.828230   2.447236
    29  C    6.067849   6.623846   4.936962   3.799023   2.428005
    30  C    6.775503   7.074272   5.722889   4.308462   2.805307
    31  H    5.174096   5.538109   6.316500   8.740260   9.253888
    32  H    6.840269   6.395614   8.305567  10.620614  11.262158
    33  H    7.557806   7.481147   8.916343  11.306334  12.136149
    34  H    8.484850   8.392762   9.845871  12.275718  12.939490
    35  H    3.953751   4.832853   4.806533   7.183285   7.929995
    36  H    4.159798   4.717647   5.235089   7.585971   8.553766
    37  H    7.541000   7.832239   8.708669  11.150955  11.737669
    38  H    8.020399   8.355936   9.175047  11.601812  12.387382
    39  H    6.828495   6.438330   8.188778  10.455307  10.780578
    40  H    8.239598   7.937199   9.620376  11.969946  12.394609
    41  H    7.194417   7.157817   8.462578  10.838199  11.217365
    42  H    2.160443   3.468250   2.600206   4.914228   5.735912
    43  H    4.397543   3.223329   5.766922   7.582962   8.144555
    44  H    2.650337   2.638280   2.059882   2.086269   2.846363
    45  H    4.517685   4.928807   3.296607   1.129173   2.150823
    46  H    4.046505   4.950427   2.577181   1.129196   2.150417
    47  H    4.638733   5.570438   3.349164   2.701432   2.157435
    48  H    7.356968   7.299061   6.423911   4.712583   3.443570
    49  H    6.615323   7.273195   5.536947   4.681430   3.426669
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418276   0.000000
    28  C    1.405054   2.805866   0.000000
    29  C    2.801372   1.389979   2.442768   0.000000
    30  C    2.419219   2.415469   1.403644   1.407651   0.000000
    31  H   10.222620   9.040539  10.935244   9.817968  10.740023
    32  H   11.922651  11.449127  12.723081  12.266059  12.879127
    33  H   12.988163  12.270173  13.907968  13.221913  14.010357
    34  H   13.773536  12.933608  14.559245  13.749296  14.540825
    35  H    9.074316   7.764236   9.960277   8.759174   9.808583
    36  H    9.599313   8.669417  10.634533   9.782004  10.708461
    37  H   12.724927  11.514440  13.453107  12.292936  13.242761
    38  H   13.422878  12.280301  14.292564  13.203311  14.181585
    39  H   11.398720  10.738652  11.958305  11.316831  11.913651
    40  H   13.079900  12.339182  13.690092  12.968903  13.631268
    41  H   12.015890  11.020690  12.600560  11.637554  12.414984
    42  H    6.920695   5.686065   7.894128   6.813450   7.837035
    43  H    8.478030   8.681878   9.308188   9.486371   9.777666
    44  H    3.315129   3.857570   4.551402   4.952279   5.234365
    45  H    2.662106   3.377946   4.038767   4.535262   4.792318
    46  H    3.393775   2.640543   4.551860   4.002310   4.780932
    47  H    3.415355   1.103790   3.909549   2.163804   3.419297
    48  H    2.178256   3.904609   1.098751   3.440923   2.179399
    49  H    3.900338   2.170135   3.433957   1.099013   2.172938
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.902927   0.000000
    33  H    4.074620   2.377638   0.000000
    34  H    4.143763   2.605108   1.813145   0.000000
    35  H    2.401269   5.478248   5.169439   5.892803   0.000000
    36  H    3.112926   4.711820   4.150008   5.364676   1.831011
    37  H    2.517966   3.912389   3.107247   2.483317   4.247017
    38  H    3.676313   4.308490   2.458408   2.604159   4.590929
    39  H    3.422302   2.506672   4.314552   3.656207   5.590111
    40  H    4.091911   2.464841   3.619229   2.346129   6.332822
    41  H    2.551377   3.112310   3.864894   2.894027   4.932690
    42  H    4.222827   6.843769   6.965571   7.851988   2.283191
    43  H    5.435371   4.207967   5.953583   6.709576   5.892526
    44  H    7.764589   9.025027   9.962162  10.942443   6.561337
    45  H    9.599882  11.211859  11.894181  12.962965   8.006670
    46  H    8.682127  10.861960  11.333153  12.319282   6.913670
    47  H    8.420199  11.085848  11.731313  12.393964   7.006431
    48  H   11.773747  13.346405  14.642941  15.285892  10.894497
    49  H    9.879487  12.573567  13.478062  13.899642   8.884785
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.427450   0.000000
    38  H    4.205866   1.838278   0.000000
    39  H    5.629034   3.929168   5.241178   0.000000
    40  H    6.183941   3.375184   4.488081   1.812027   0.000000
    41  H    5.223117   2.323672   3.935195   1.813814   1.814254
    42  H    3.064111   6.430610   6.795569   6.858430   7.986499
    43  H    5.227244   7.085867   7.606370   4.656405   5.992707
    44  H    6.664185  10.156347  10.627907   8.974480  10.521430
    45  H    8.212456  11.971525  12.322557  11.209449  12.711165
    46  H    7.420291  11.031058  11.412888  10.730784  12.164320
    47  H    8.019412  10.841546  11.565184  10.411059  11.930625
    48  H   11.497034  14.287937  15.146662  12.571171  14.330733
    49  H   10.075317  12.300448  13.285211  11.475181  13.092808
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.660735   0.000000
    43  H    5.946206   5.720929   0.000000
    44  H    9.610045   4.506080   5.633275   0.000000
    45  H   11.672388   5.746771   7.972014   2.391364   0.000000
    46  H   10.929028   4.640775   8.166935   2.976743   1.833983
    47  H   10.524094   4.970549   8.657000   4.096616   3.708918
    48  H   13.326105   8.849612   9.760516   5.221695   4.745466
    49  H   11.674414   7.088458  10.071057   5.845231   5.495677
                   46         47         48         49
    46  H    0.000000
    47  H    2.420014   0.000000
    48  H    5.513016   5.008265   0.000000
    49  H    4.706335   2.505626   4.342841   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.826181    1.764182   -0.909356
      2          9           0        7.410462   -0.740027    2.814731
      3          8           0       -5.308728   -1.932446   -0.571051
      4          8           0       -3.959389    2.335005    0.312402
      5          8           0       -1.314682    3.015312    0.130026
      6          8           0        1.098745    2.210716   -0.474935
      7          8           0        1.827685   -1.889221   -1.308049
      8          7           0       -4.534416    0.126156    0.407889
      9          7           0       -1.954098   -0.541051   -0.629196
     10          7           0        2.782462    0.181869   -1.521663
     11          6           0       -4.237787   -1.261021    0.109906
     12          6           0       -5.848898    0.432534    0.961695
     13          6           0       -6.959620   -0.367424    0.261833
     14          6           0       -3.048711   -1.451002   -0.873587
     15          6           0       -6.563328   -1.820442    0.095675
     16          6           0       -3.625948    1.139020    0.154913
     17          6           0       -2.232085    0.786890   -0.249204
     18          6           0       -5.916161    0.204016    2.473133
     19          6           0       -0.679613   -0.906620   -0.943336
     20          6           0       -1.207782    1.710149   -0.212194
     21          6           0        0.396452   -0.041059   -0.901776
     22          6           0        0.211514    1.348583   -0.536430
     23          6           0        1.714877   -0.639906   -1.233844
     24          6           0        4.093471   -0.359129   -1.758225
     25          6           0        4.964317   -0.441362   -0.535575
     26          6           0        5.805133    0.629883   -0.169812
     27          6           0        4.955382   -1.594549    0.251952
     28          6           0        6.636978    0.537479    0.958760
     29          6           0        5.769049   -1.707979    1.373167
     30          6           0        6.613285   -0.638079    1.725388
     31          1           0       -4.044249   -1.802370    1.085489
     32          1           0       -6.045687    1.533796    0.773919
     33          1           0       -7.158723    0.082229   -0.745049
     34          1           0       -7.898127   -0.295528    0.866806
     35          1           0       -2.687233   -2.511708   -0.764224
     36          1           0       -3.431071   -1.307833   -1.926114
     37          1           0       -6.504415   -2.338768    1.089520
     38          1           0       -7.272233   -2.368037   -0.580470
     39          1           0       -5.142796    0.813877    2.998758
     40          1           0       -6.923179    0.516256    2.840332
     41          1           0       -5.758872   -0.870660    2.729117
     42          1           0       -0.520042   -1.968891   -1.234965
     43          1           0       -2.238779    3.265072    0.307953
     44          1           0        2.730656    1.151062   -1.295000
     45          1           0        4.600107    0.301817   -2.520789
     46          1           0        3.983832   -1.394559   -2.195201
     47          1           0        4.279443   -2.422286   -0.024289
     48          1           0        7.291722    1.374710    1.237343
     49          1           0        5.760006   -2.619207    1.987505
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3678505      0.0548656      0.0532465
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.0399905287 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330192573540     A.U. after   14 cycles
             Convg  =    0.4512D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000081473    0.000195762    0.000136571
      2        9          -0.000230549    0.000076627   -0.000298642
      3        8           0.000230806   -0.000178742   -0.000227386
      4        8          -0.000276830    0.000441775   -0.000006063
      5        8          -0.000245937   -0.000052387    0.000105035
      6        8          -0.000904512   -0.000033825    0.000026826
      7        8          -0.000029530   -0.000098671    0.000035411
      8        7           0.000205392    0.000324673    0.000146204
      9        7           0.000114244    0.000036863    0.000317338
     10        7          -0.000917689   -0.000401138    0.000927309
     11        6           0.000009208   -0.000201991    0.000379133
     12        6           0.000411974   -0.000200889   -0.000140687
     13        6          -0.000222771    0.000112115   -0.000446197
     14        6          -0.000303974    0.000177316   -0.000340280
     15        6          -0.000215071    0.000170557    0.000262173
     16        6           0.000259204   -0.000081847    0.000068519
     17        6           0.000197619   -0.000569434   -0.000086714
     18        6           0.000042870    0.000138214   -0.000283866
     19        6          -0.000511189   -0.000069194   -0.000015019
     20        6          -0.000735913    0.000518881   -0.000220259
     21        6           0.000350415   -0.000241365   -0.000245907
     22        6           0.000954747    0.000485265    0.000537397
     23        6           0.000180200   -0.000151113   -0.000641021
     24        6          -0.000038963    0.000080432   -0.000440930
     25        6          -0.000015495   -0.000003123    0.000190195
     26        6          -0.000076042   -0.000066807    0.000270333
     27        6           0.000144343   -0.000077311   -0.000282620
     28        6          -0.000130110    0.000121695   -0.000147620
     29        6           0.000054500   -0.000117981   -0.000016274
     30        6           0.000026394    0.000001560    0.000071128
     31        1          -0.000086960   -0.000085349   -0.000376200
     32        1          -0.000072661    0.000147674    0.000122412
     33        1           0.000100684   -0.000031619    0.000311782
     34        1           0.000130919    0.000011485   -0.000032770
     35        1           0.000016988   -0.000202392    0.000018596
     36        1           0.000094275   -0.000083057    0.000317807
     37        1           0.000054610   -0.000092353   -0.000210601
     38        1           0.000247593   -0.000243893    0.000104517
     39        1          -0.000035337    0.000041621   -0.000000061
     40        1           0.000028119    0.000055388    0.000053820
     41        1           0.000024798   -0.000109543    0.000037094
     42        1           0.000074468   -0.000274964   -0.000034302
     43        1           0.000448285    0.000037481   -0.000096375
     44        1           0.000743707    0.000693474   -0.000186214
     45        1           0.000055856    0.000226489    0.000130063
     46        1          -0.000123749   -0.000273420    0.000217900
     47        1           0.000111807   -0.000169134    0.000088503
     48        1          -0.000099861    0.000099137    0.000001193
     49        1           0.000040591   -0.000082940   -0.000101251
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000954747 RMS     0.000278633

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000921047 RMS     0.000181578
 Search for a local minimum.
 Step number  14 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14
 DE= -2.04D-05 DEPred=-1.80D-05 R= 1.13D+00
 SS=  1.41D+00  RLast= 2.05D-01 DXNew= 1.8175D+00 6.1374D-01
 Trust test= 1.13D+00 RLast= 2.05D-01 DXMaxT set to 1.08D+00
     Eigenvalues ---    0.00028   0.00259   0.00401   0.00626   0.00858
     Eigenvalues ---    0.00956   0.01062   0.01146   0.01184   0.01320
     Eigenvalues ---    0.01415   0.01570   0.01583   0.01626   0.01656
     Eigenvalues ---    0.01724   0.01912   0.01977   0.02038   0.02155
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02158   0.02187   0.02264   0.02419   0.03105
     Eigenvalues ---    0.03490   0.03921   0.04022   0.04434   0.04716
     Eigenvalues ---    0.04824   0.04843   0.04923   0.05054   0.05296
     Eigenvalues ---    0.05487   0.05548   0.05681   0.05752   0.05767
     Eigenvalues ---    0.06085   0.06220   0.06655   0.06973   0.07996
     Eigenvalues ---    0.08111   0.08603   0.09520   0.10325   0.10353
     Eigenvalues ---    0.11703   0.12101   0.13480   0.14934   0.15345
     Eigenvalues ---    0.15752   0.15946   0.15984   0.15986   0.16000
     Eigenvalues ---    0.16002   0.16067   0.16930   0.17091   0.17663
     Eigenvalues ---    0.19713   0.20533   0.21802   0.22292   0.22382
     Eigenvalues ---    0.22601   0.23508   0.23542   0.24310   0.24567
     Eigenvalues ---    0.24663   0.24949   0.24983   0.24999   0.25006
     Eigenvalues ---    0.25068   0.25319   0.25527   0.26439   0.28182
     Eigenvalues ---    0.28837   0.29451   0.29930   0.31017   0.32034
     Eigenvalues ---    0.32433   0.33205   0.33868   0.33909   0.33925
     Eigenvalues ---    0.33967   0.34002   0.34090   0.34116   0.34155
     Eigenvalues ---    0.34211   0.34229   0.34257   0.34299   0.34674
     Eigenvalues ---    0.35066   0.35240   0.35286   0.35324   0.35741
     Eigenvalues ---    0.36875   0.37751   0.39104   0.40333   0.41012
     Eigenvalues ---    0.42171   0.42433   0.42683   0.43271   0.44997
     Eigenvalues ---    0.46034   0.46467   0.46487   0.47667   0.47920
     Eigenvalues ---    0.49747   0.52148   0.53959   0.54441   0.57120
     Eigenvalues ---    0.57441   0.70908   0.86687   0.91882   0.94502
     Eigenvalues ---    1.270971000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-1.09854260D-05.
 DIIS coeffs:     -1.41647      3.58912      1.59774     -1.68524     -1.08515
 Iteration  1 RMS(Cart)=  0.01315784 RMS(Int)=  0.00015859
 Iteration  2 RMS(Cart)=  0.00008509 RMS(Int)=  0.00015044
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015044
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55917   0.00023  -0.00009  -0.00009  -0.00018   2.55899
    R2        2.55816   0.00038  -0.00027   0.00006  -0.00021   2.55794
    R3        2.71321   0.00028  -0.00083   0.00079  -0.00005   2.71316
    R4        2.69317   0.00008   0.00052  -0.00063  -0.00022   2.69295
    R5        2.36508   0.00030   0.00015  -0.00021  -0.00005   2.36503
    R6        3.69611  -0.00018  -0.00305   0.00529   0.00231   3.69842
    R7        2.55777   0.00007  -0.00033   0.00070   0.00035   2.55812
    R8        1.83993   0.00032   0.00001  -0.00030  -0.00024   1.83969
    R9        2.34070   0.00055   0.00000   0.00009   0.00009   2.34079
   R10        3.99019  -0.00037  -0.00029   0.00349   0.00322   3.99340
   R11        2.37461   0.00009   0.00013  -0.00031  -0.00018   2.37444
   R12        2.73915   0.00051  -0.00007  -0.00067  -0.00082   2.73833
   R13        2.75695   0.00043  -0.00087   0.00038  -0.00039   2.75656
   R14        2.61521   0.00038  -0.00037  -0.00030  -0.00073   2.61448
   R15        2.72927   0.00030  -0.00050   0.00092   0.00049   2.72976
   R16        2.66250   0.00020  -0.00028   0.00039   0.00017   2.66267
   R17        2.57491   0.00054  -0.00053   0.00065   0.00012   2.57503
   R18        2.60336   0.00092  -0.00053   0.00033  -0.00021   2.60315
   R19        2.71712   0.00031  -0.00089   0.00162   0.00074   2.71786
   R20        1.88348   0.00050  -0.00006  -0.00027  -0.00033   1.88315
   R21        2.93805   0.00050  -0.00064   0.00064  -0.00006   2.93800
   R22        2.13988   0.00040  -0.00037   0.00014  -0.00023   2.13965
   R23        2.90517   0.00005   0.00017  -0.00006   0.00012   2.90529
   R24        2.89146   0.00021  -0.00029   0.00004  -0.00025   2.89121
   R25        2.14362   0.00017  -0.00001  -0.00014  -0.00015   2.14347
   R26        2.86337   0.00017  -0.00041   0.00029  -0.00014   2.86322
   R27        2.11754   0.00032  -0.00038   0.00022  -0.00016   2.11738
   R28        2.11443   0.00013  -0.00018   0.00032   0.00014   2.11457
   R29        2.12770   0.00016  -0.00018   0.00026   0.00008   2.12778
   R30        2.13339   0.00034  -0.00054   0.00034  -0.00020   2.13319
   R31        2.12109   0.00022  -0.00029   0.00023  -0.00006   2.12104
   R32        2.12086   0.00036  -0.00052   0.00052   0.00000   2.12086
   R33        2.82206   0.00050  -0.00073   0.00042  -0.00031   2.82175
   R34        2.60684   0.00085  -0.00047   0.00045  -0.00012   2.60672
   R35        2.10965   0.00005   0.00003   0.00010   0.00014   2.10979
   R36        2.10975   0.00003   0.00010  -0.00010   0.00000   2.10975
   R37        2.10871   0.00007  -0.00005   0.00016   0.00011   2.10882
   R38        2.61086   0.00022   0.00014  -0.00033  -0.00015   2.61071
   R39        2.10340   0.00026  -0.00044   0.00053   0.00009   2.10349
   R40        2.83475  -0.00009   0.00010   0.00049   0.00060   2.83535
   R41        2.73768   0.00064  -0.00073   0.00036  -0.00033   2.73735
   R42        2.80746   0.00067  -0.00017  -0.00058  -0.00077   2.80668
   R43        2.84089   0.00022  -0.00036   0.00060   0.00024   2.84112
   R44        2.13383   0.00017   0.00020  -0.00016   0.00004   2.13387
   R45        2.13387   0.00028  -0.00048   0.00025  -0.00024   2.13363
   R46        2.66466   0.00039  -0.00006  -0.00004  -0.00010   2.66456
   R47        2.63894   0.00037  -0.00025  -0.00006  -0.00031   2.63863
   R48        2.65517   0.00044  -0.00030  -0.00007  -0.00037   2.65480
   R49        2.62668   0.00016   0.00037  -0.00041  -0.00004   2.62664
   R50        2.08586   0.00020  -0.00048   0.00017  -0.00031   2.08555
   R51        2.65250   0.00027   0.00010  -0.00026  -0.00017   2.65234
   R52        2.07634   0.00014  -0.00017   0.00018   0.00001   2.07635
   R53        2.66007   0.00031  -0.00014  -0.00015  -0.00029   2.65978
   R54        2.07683   0.00013  -0.00014   0.00016   0.00003   2.07686
    A1        1.98013   0.00013  -0.00032   0.00036  -0.00005   1.98008
    A2        1.94821   0.00005  -0.00022   0.00123   0.00093   1.94915
    A3        2.05262  -0.00002   0.00186  -0.00144   0.00002   2.05264
    A4        2.12763  -0.00018   0.00109   0.00106   0.00033   2.12796
    A5        2.10268   0.00020   0.00045  -0.00006  -0.00033   2.10235
    A6        2.08280  -0.00013   0.00099  -0.00088  -0.00021   2.08259
    A7        2.09538   0.00013  -0.00062   0.00070   0.00018   2.09556
    A8        2.09392   0.00001   0.00010  -0.00016  -0.00013   2.09380
    A9        2.11357   0.00009   0.00028   0.00031   0.00044   2.11401
   A10        2.08548  -0.00051   0.00109   0.00052   0.00145   2.08693
   A11        2.03833   0.00038  -0.00164   0.00062  -0.00120   2.03713
   A12        1.97403  -0.00011  -0.00053   0.00042   0.00007   1.97409
   A13        1.78575   0.00021  -0.00007  -0.00058  -0.00041   1.78535
   A14        1.88865  -0.00007   0.00071  -0.00047   0.00017   1.88882
   A15        1.98613   0.00001  -0.00172   0.00214  -0.00020   1.98593
   A16        1.89165   0.00001   0.00152  -0.00143   0.00027   1.89192
   A17        1.93462  -0.00006   0.00008  -0.00011   0.00009   1.93471
   A18        1.94860  -0.00003  -0.00072   0.00059  -0.00003   1.94857
   A19        1.96407   0.00014   0.00087  -0.00118  -0.00030   1.96377
   A20        1.87271  -0.00009  -0.00027   0.00089   0.00056   1.87327
   A21        1.91794  -0.00008   0.00025  -0.00039  -0.00025   1.91769
   A22        1.88018   0.00008  -0.00006  -0.00010  -0.00015   1.88003
   A23        1.87641  -0.00002  -0.00008   0.00026   0.00021   1.87662
   A24        1.93901   0.00011  -0.00006  -0.00001  -0.00009   1.93892
   A25        1.90565   0.00002  -0.00008   0.00013   0.00003   1.90568
   A26        1.90332  -0.00002  -0.00042   0.00034  -0.00006   1.90326
   A27        1.91000  -0.00011   0.00027  -0.00007   0.00026   1.91026
   A28        1.91801  -0.00001   0.00011  -0.00039  -0.00032   1.91769
   A29        1.88706   0.00000   0.00018   0.00001   0.00018   1.88724
   A30        1.97753   0.00015  -0.00109   0.00110  -0.00053   1.97700
   A31        1.91111   0.00000  -0.00035   0.00039   0.00019   1.91130
   A32        1.91193  -0.00004   0.00029  -0.00021   0.00027   1.91219
   A33        1.87466  -0.00004   0.00008  -0.00044  -0.00013   1.87453
   A34        1.89149  -0.00003   0.00055  -0.00064   0.00000   1.89149
   A35        1.89522  -0.00003   0.00057  -0.00027   0.00023   1.89545
   A36        1.93575   0.00002  -0.00049   0.00039  -0.00014   1.93561
   A37        1.90893   0.00001  -0.00018   0.00022   0.00003   1.90896
   A38        1.80890   0.00000  -0.00009   0.00010   0.00005   1.80895
   A39        1.93848  -0.00001   0.00012  -0.00022  -0.00010   1.93838
   A40        1.94846   0.00002   0.00026  -0.00046  -0.00018   1.94828
   A41        1.91907  -0.00005   0.00037   0.00000   0.00037   1.91944
   A42        2.09613   0.00016  -0.00147   0.00110  -0.00012   2.09601
   A43        2.10372  -0.00025   0.00052  -0.00048   0.00015   2.10386
   A44        2.08243   0.00008   0.00125  -0.00074  -0.00005   2.08238
   A45        2.07074   0.00010   0.00045  -0.00030  -0.00004   2.07070
   A46        2.08465   0.00004  -0.00029   0.00007  -0.00012   2.08453
   A47        2.12701  -0.00014  -0.00008   0.00018   0.00019   2.12720
   A48        1.93162   0.00001  -0.00016   0.00004  -0.00012   1.93150
   A49        1.89946  -0.00007   0.00028  -0.00012   0.00016   1.89962
   A50        1.94361  -0.00010   0.00024  -0.00026  -0.00002   1.94359
   A51        1.89359   0.00002  -0.00021   0.00028   0.00007   1.89365
   A52        1.89701   0.00007  -0.00009   0.00007  -0.00002   1.89699
   A53        1.89762   0.00008  -0.00007   0.00001  -0.00007   1.89755
   A54        2.15733  -0.00009   0.00018   0.00010   0.00024   2.15757
   A55        2.03817  -0.00008   0.00014   0.00032   0.00048   2.03865
   A56        2.08762   0.00017  -0.00032  -0.00042  -0.00072   2.08689
   A57        2.20621   0.00002  -0.00030   0.00053   0.00013   2.20634
   A58        1.94099   0.00006   0.00000  -0.00037  -0.00024   1.94075
   A59        2.13580  -0.00007   0.00028  -0.00013   0.00010   2.13590
   A60        2.10494   0.00006  -0.00017   0.00013   0.00000   2.10494
   A61        2.01743   0.00005  -0.00023  -0.00009  -0.00031   2.01712
   A62        2.16073  -0.00012   0.00040  -0.00004   0.00030   2.16104
   A63        2.09349   0.00031  -0.00046  -0.00007  -0.00052   2.09298
   A64        2.20028  -0.00037   0.00058   0.00007   0.00063   2.20091
   A65        1.98941   0.00006  -0.00008  -0.00001  -0.00010   1.98930
   A66        2.10732  -0.00013   0.00047  -0.00043   0.00004   2.10736
   A67        2.08705  -0.00005  -0.00011   0.00014   0.00005   2.08710
   A68        2.08744   0.00018  -0.00036   0.00032  -0.00008   2.08736
   A69        1.99869   0.00030  -0.00093   0.00044  -0.00050   1.99819
   A70        1.87546  -0.00016  -0.00058   0.00045  -0.00012   1.87534
   A71        1.89669  -0.00006   0.00128  -0.00067   0.00060   1.89729
   A72        1.89795   0.00007  -0.00255   0.00163  -0.00093   1.89703
   A73        1.89739  -0.00017   0.00246  -0.00147   0.00098   1.89837
   A74        1.89543   0.00000   0.00036  -0.00040  -0.00004   1.89539
   A75        2.11160   0.00039  -0.00277   0.00170  -0.00108   2.11052
   A76        2.09453  -0.00038   0.00290  -0.00179   0.00111   2.09563
   A77        2.07703  -0.00001  -0.00012   0.00010  -0.00003   2.07701
   A78        2.09894   0.00018  -0.00118   0.00077  -0.00041   2.09853
   A79        2.07660  -0.00008   0.00078  -0.00053   0.00025   2.07685
   A80        2.10763  -0.00010   0.00041  -0.00025   0.00016   2.10779
   A81        2.11594   0.00006  -0.00013   0.00000  -0.00013   2.11581
   A82        2.07378  -0.00010   0.00119  -0.00062   0.00057   2.07436
   A83        2.09342   0.00004  -0.00105   0.00061  -0.00044   2.09298
   A84        2.07577   0.00005  -0.00026   0.00012  -0.00014   2.07563
   A85        2.10173  -0.00002   0.00006   0.00005   0.00012   2.10184
   A86        2.10568  -0.00003   0.00020  -0.00018   0.00002   2.10570
   A87        2.08391   0.00001   0.00008   0.00001   0.00008   2.08399
   A88        2.11035  -0.00004   0.00012  -0.00011   0.00001   2.11036
   A89        2.08893   0.00002  -0.00020   0.00011  -0.00009   2.08884
   A90        2.08591  -0.00002   0.00010  -0.00009   0.00001   2.08593
   A91        2.09127   0.00002  -0.00013   0.00008  -0.00005   2.09122
   A92        2.10600   0.00000   0.00003   0.00001   0.00004   2.10604
    D1       -0.92518   0.00010   0.00033  -0.00031  -0.00023  -0.92542
    D2       -3.06898   0.00001   0.00273  -0.00275   0.00024  -3.06874
    D3        1.17073   0.00000   0.00238  -0.00216   0.00027   1.17100
    D4        1.02149  -0.00005   0.00188  -0.00179   0.00007   1.02156
    D5       -1.12242  -0.00006   0.00218  -0.00192   0.00027  -1.12215
    D6        3.11466  -0.00001   0.00188  -0.00207  -0.00019   3.11447
    D7       -0.05918   0.00006  -0.00501   0.00382  -0.00120  -0.06038
    D8        3.10268   0.00000  -0.00319   0.00250  -0.00069   3.10199
    D9        0.78662  -0.00012  -0.00146   0.00157   0.00023   0.78685
   D10        2.81477   0.00008  -0.00309   0.00260  -0.00039   2.81439
   D11       -1.30759   0.00002  -0.00304   0.00287  -0.00020  -1.30779
   D12       -2.33060  -0.00015  -0.02363   0.02234  -0.00109  -2.33169
   D13       -0.30244   0.00005  -0.02526   0.02337  -0.00171  -0.30415
   D14        1.85839  -0.00001  -0.02521   0.02364  -0.00153   1.85686
   D15       -0.72840   0.00003   0.00172  -0.00182  -0.00015  -0.72854
   D16        1.43792   0.00001   0.00214  -0.00278  -0.00073   1.43719
   D17       -2.78474   0.00000   0.00239  -0.00258  -0.00029  -2.78503
   D18        2.38918   0.00005   0.02321  -0.02226   0.00117   2.39035
   D19       -1.72769   0.00003   0.02363  -0.02322   0.00058  -1.72710
   D20        0.33284   0.00003   0.02388  -0.02302   0.00102   0.33386
   D21        3.02971   0.00010   0.01902  -0.01726   0.00152   3.03123
   D22       -0.15761   0.00001   0.02158  -0.02043   0.00100  -0.15661
   D23       -0.08682   0.00007  -0.00413   0.00411   0.00016  -0.08667
   D24        3.00905  -0.00002  -0.00157   0.00094  -0.00037   3.00868
   D25       -0.66408   0.00006   0.00139  -0.00211  -0.00057  -0.66464
   D26       -2.75633   0.00002   0.00223  -0.00254  -0.00018  -2.75650
   D27        1.45023   0.00008   0.00157  -0.00233  -0.00074   1.44949
   D28        2.63694  -0.00004   0.00021   0.00025   0.00055   2.63749
   D29        0.54470  -0.00007   0.00105  -0.00018   0.00093   0.54563
   D30       -1.53194  -0.00001   0.00038   0.00003   0.00037  -1.53156
   D31        0.21220  -0.00005  -0.00583   0.00591   0.00004   0.21224
   D32       -2.97098  -0.00007  -0.00408   0.00475   0.00061  -2.97037
   D33       -3.08869   0.00005  -0.00470   0.00363  -0.00104  -3.08973
   D34        0.01132   0.00004  -0.00295   0.00248  -0.00047   0.01085
   D35        2.99260   0.00003   0.00460  -0.00505  -0.00043   2.99217
   D36       -0.16176   0.00001   0.00477  -0.00522  -0.00042  -0.16218
   D37        0.01146  -0.00005   0.00333  -0.00261   0.00070   0.01216
   D38        3.14029  -0.00007   0.00350  -0.00278   0.00070   3.14099
   D39       -0.13095   0.00000  -0.00437   0.00367  -0.00062  -0.13157
   D40        3.06728   0.00003  -0.00394   0.00305  -0.00082   3.06646
   D41       -2.94177   0.00003  -0.00124  -0.00154  -0.00285  -2.94463
   D42        0.25646   0.00006  -0.00081  -0.00216  -0.00305   0.25340
   D43       -1.61192   0.00030  -0.02305   0.01103  -0.01199  -1.62391
   D44        2.56103   0.00014  -0.01880   0.00835  -0.01041   2.55062
   D45        0.51314   0.00025  -0.01958   0.00893  -0.01061   0.50253
   D46        1.20744   0.00011  -0.02539   0.01609  -0.00934   1.19809
   D47       -0.90280  -0.00006  -0.02114   0.01341  -0.00776  -0.91056
   D48       -2.95068   0.00005  -0.02192   0.01399  -0.00797  -2.95865
   D49        2.83642   0.00001   0.01168  -0.01055   0.00109   2.83751
   D50       -1.33384   0.00007   0.01063  -0.00968   0.00090  -1.33294
   D51        0.71065  -0.00001   0.01163  -0.01056   0.00110   0.71175
   D52        0.70084   0.00000   0.01326  -0.01184   0.00139   0.70222
   D53        2.81376   0.00006   0.01221  -0.01096   0.00120   2.81496
   D54       -1.42494  -0.00002   0.01321  -0.01185   0.00140  -1.42354
   D55       -1.43652   0.00002   0.01248  -0.01144   0.00110  -1.43542
   D56        0.67640   0.00007   0.01143  -0.01056   0.00091   0.67731
   D57        2.72089   0.00000   0.01244  -0.01145   0.00111   2.72200
   D58        0.78825   0.00001  -0.00046   0.00042   0.00004   0.78830
   D59       -1.31989   0.00006  -0.00071   0.00043  -0.00024  -1.32013
   D60        2.90485   0.00006  -0.00064   0.00015  -0.00045   2.90440
   D61       -1.40377  -0.00009  -0.00124   0.00182   0.00064  -1.40313
   D62        2.77127  -0.00004  -0.00149   0.00183   0.00036   2.77163
   D63        0.71283  -0.00004  -0.00142   0.00155   0.00015   0.71298
   D64        2.84010  -0.00007  -0.00124   0.00177   0.00061   2.84071
   D65        0.73196  -0.00002  -0.00148   0.00178   0.00033   0.73229
   D66       -1.32649  -0.00002  -0.00141   0.00151   0.00012  -1.32637
   D67        1.00125  -0.00002   0.00040   0.00232   0.00268   1.00393
   D68        3.08059  -0.00003   0.00022   0.00261   0.00279   3.08338
   D69       -1.11097  -0.00005   0.00046   0.00238   0.00280  -1.10818
   D70       -3.09877  -0.00002   0.00026   0.00193   0.00223  -3.09654
   D71       -1.01943  -0.00003   0.00009   0.00222   0.00234  -1.01709
   D72        1.07219  -0.00004   0.00032   0.00199   0.00235   1.07454
   D73       -1.05709   0.00002   0.00027   0.00175   0.00203  -1.05506
   D74        1.02225   0.00001   0.00009   0.00204   0.00215   1.02439
   D75        3.11387   0.00000   0.00033   0.00181   0.00215   3.11602
   D76       -0.94481   0.00001  -0.00166   0.00162   0.00000  -0.94482
   D77        1.18191   0.00003  -0.00215   0.00201  -0.00013   1.18177
   D78       -2.95259  -0.00002  -0.00140   0.00153   0.00014  -2.95245
   D79        1.16076   0.00003  -0.00162   0.00173   0.00015   1.16091
   D80       -2.99570   0.00006  -0.00211   0.00212   0.00002  -2.99568
   D81       -0.84701   0.00001  -0.00136   0.00164   0.00029  -0.84672
   D82       -3.05277  -0.00003  -0.00117   0.00146   0.00033  -3.05244
   D83       -0.92605  -0.00001  -0.00166   0.00186   0.00020  -0.92585
   D84        1.22264  -0.00006  -0.00091   0.00137   0.00047   1.22312
   D85       -2.96110  -0.00007  -0.00224   0.00162  -0.00069  -2.96179
   D86        0.22314  -0.00006  -0.00404   0.00281  -0.00126   0.22187
   D87        0.22642   0.00002  -0.00477   0.00475  -0.00015   0.22627
   D88       -2.87253   0.00002  -0.00657   0.00594  -0.00072  -2.87326
   D89        3.14140   0.00000   0.00064  -0.00106  -0.00040   3.14100
   D90       -0.02256   0.00006  -0.00137   0.00039  -0.00096  -0.02352
   D91       -0.04317  -0.00001   0.00248  -0.00226   0.00018  -0.04298
   D92        3.07606   0.00006   0.00047  -0.00081  -0.00038   3.07568
   D93       -0.02255  -0.00004   0.00080  -0.00026   0.00056  -0.02199
   D94        3.10557  -0.00003   0.00101  -0.00067   0.00036   3.10593
   D95        3.13215  -0.00002   0.00063  -0.00010   0.00054   3.13269
   D96       -0.02292  -0.00002   0.00084  -0.00050   0.00035  -0.02257
   D97       -0.00574   0.00011   0.00074  -0.00136  -0.00061  -0.00634
   D98        3.13380  -0.00009   0.00331  -0.00172   0.00157   3.13537
   D99       -3.12802   0.00006   0.00248  -0.00262  -0.00013  -3.12815
   D100       0.01152  -0.00014   0.00505  -0.00298   0.00205   0.01357
   D101      -3.13322  -0.00009  -0.00200   0.00251   0.00052  -3.13271
   D102       0.01058   0.00013  -0.00471   0.00290  -0.00182   0.00876
   D103       0.02299  -0.00009  -0.00223   0.00295   0.00074   0.02373
   D104      -3.11639   0.00012  -0.00494   0.00334  -0.00160  -3.11799
   D105      -0.20508   0.00006   0.00388  -0.00379   0.00009  -0.20498
   D106       2.88054   0.00003   0.00347  -0.00319   0.00029   2.88083
   D107       2.92256   0.00007   0.00409  -0.00421  -0.00011   2.92245
   D108      -0.27500   0.00003   0.00368  -0.00361   0.00008  -0.27492
   D109      -1.57277  -0.00017   0.05035  -0.03069   0.01966  -1.55312
   D110       1.57659  -0.00016   0.05019  -0.03123   0.01896   1.59555
   D111       0.52501  -0.00012   0.04715  -0.02864   0.01850   0.54351
   D112      -2.60881  -0.00012   0.04698  -0.02918   0.01780  -2.59101
   D113       2.58573  -0.00017   0.04753  -0.02904   0.01849   2.60422
   D114      -0.54808  -0.00017   0.04737  -0.02958   0.01779  -0.53029
   D115       0.01672  -0.00002   0.00081  -0.00061   0.00020   0.01692
   D116      -3.11915  -0.00002   0.00000   0.00023   0.00023  -3.11892
   D117      -3.13257  -0.00002   0.00099  -0.00009   0.00090  -3.13168
   D118       0.01474  -0.00002   0.00018   0.00075   0.00093   0.01567
   D119       3.11995   0.00002  -0.00028   0.00001  -0.00027   3.11968
   D120      -0.03125   0.00003   0.00068  -0.00137  -0.00069  -0.03194
   D121      -0.01402   0.00003  -0.00043  -0.00053  -0.00095  -0.01498
   D122       3.11797   0.00003   0.00053  -0.00191  -0.00138   3.11659
   D123       3.14039   0.00000  -0.00071   0.00043  -0.00027   3.14012
   D124       0.00312   0.00000  -0.00052   0.00045  -0.00007   0.00306
   D125      -0.00685   0.00000   0.00008  -0.00039  -0.00031  -0.00715
   D126       3.13907   0.00000   0.00027  -0.00037  -0.00010   3.13897
   D127       0.00540  -0.00002   0.00041  -0.00006   0.00036   0.00576
   D128      -3.13835  -0.00002   0.00039   0.00000   0.00039  -3.13796
   D129      -3.12648  -0.00002  -0.00057   0.00135   0.00078  -3.12571
   D130       0.01296  -0.00002  -0.00059   0.00140   0.00081   0.01376
   D131       3.14098   0.00001  -0.00002  -0.00014  -0.00016   3.14082
   D132      -0.00198   0.00001  -0.00010  -0.00020  -0.00030  -0.00229
   D133      -0.00494   0.00001  -0.00021  -0.00016  -0.00037  -0.00531
   D134       3.13528   0.00002  -0.00029  -0.00022  -0.00051   3.13477
   D135      -3.14020   0.00000  -0.00022   0.00036   0.00014  -3.14007
   D136       0.00276   0.00000  -0.00014   0.00043   0.00028   0.00304
   D137       0.00351   0.00001  -0.00020   0.00031   0.00011   0.00362
   D138      -3.13671   0.00000  -0.00012   0.00038   0.00026  -3.13645
         Item               Value     Threshold  Converged?
 Maximum Force            0.000921     0.000450     NO 
 RMS     Force            0.000182     0.000300     YES
 Maximum Displacement     0.084012     0.001800     NO 
 RMS     Displacement     0.013160     0.001200     NO 
 Predicted change in Energy=-7.300872D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.679829    1.520831    1.503502
      2          9           0       -7.402898    0.185186   -2.726691
      3          8           0        5.374043   -2.020285   -0.048520
      4          8           0        4.052836    2.331498    0.309706
      5          8           0        1.417471    2.947980    0.718498
      6          8           0       -0.994232    2.019619    1.115240
      7          8           0       -1.748584   -2.147721    0.793338
      8          7           0        4.605369    0.233058   -0.403061
      9          7           0        2.034224   -0.682678    0.449520
     10          7           0       -2.680983   -0.212409    1.587795
     11          6           0        4.299915   -1.180264   -0.497926
     12          6           0        5.914277    0.674701   -0.871617
     13          6           0        7.027467   -0.294123   -0.440536
     14          6           0        3.123975   -1.630229    0.414133
     15          6           0        6.619710   -1.733826   -0.678609
     16          6           0        3.710419    1.140426    0.135352
     17          6           0        2.319300    0.697206    0.448415
     18          6           0        5.956998    0.874556   -2.387871
     19          6           0        0.761045   -1.114460    0.671746
     20          6           0        1.303376    1.599485    0.686279
     21          6           0       -0.307274   -0.266084    0.889878
     22          6           0       -0.114905    1.169310    0.920022
     23          6           0       -1.625515   -0.927306    1.065785
     24          6           0       -3.993934   -0.791003    1.687264
     25          6           0       -4.888408   -0.512470    0.511373
     26          6           0       -5.704971    0.636570    0.478222
     27          6           0       -4.925910   -1.400974   -0.565109
     28          6           0       -6.559642    0.879695   -0.609920
     29          6           0       -5.762989   -1.180487   -1.652617
     30          6           0       -6.583207   -0.036858   -1.672626
     31          1           0        4.086649   -1.427823   -1.582007
     32          1           0        6.124763    1.679220   -0.388686
     33          1           0        7.245746   -0.143313    0.648068
     34          1           0        7.957569   -0.061753   -1.017632
     35          1           0        2.751389   -2.617297    0.020825
     36          1           0        3.523183   -1.786277    1.458429
     37          1           0        6.541225   -1.954571   -1.776289
     38          1           0        7.333136   -2.451483   -0.193254
     39          1           0        5.183421    1.612298   -2.710023
     40          1           0        6.962284    1.268824   -2.671368
     41          1           0        5.783020   -0.085526   -2.929442
     42          1           0        0.595086   -2.215080    0.660509
     43          1           0        2.340948    3.233602    0.602919
     44          1           0       -2.624038    0.781105    1.640130
     45          1           0       -4.478552   -0.373017    2.617596
     46          1           0       -3.888940   -1.908775    1.807102
     47          1           0       -4.268191   -2.287023   -0.547467
     48          1           0       -7.195376    1.775658   -0.628813
     49          1           0       -5.790868   -1.885011   -2.495664
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.758933   0.000000
     3  O   11.710524  13.239597   0.000000
     4  O    9.839060  12.044094   4.562009   0.000000
     5  O    7.281804   9.864141   6.397377   2.737207   0.000000
     6  O    4.728040   7.693931   7.630864   5.120454   2.614493
     7  O    5.423772   7.057218   7.173338   7.345323   5.999640
     8  N   10.539385  12.231109   2.407096   2.284028   4.334903
     9  N    8.091535   9.995038   3.632028   3.630372   3.692480
    10  N    3.464723   6.408538   8.416019   7.310902   5.247958
    11  C   10.530761  11.991151   1.435741   3.611896   5.179823
    12  C   11.865093  13.454668   2.869197   2.757801   5.283704
    13  C   12.982632  14.618197   2.422214   4.037968   6.582298
    14  C    9.413973  11.134432   2.330021   4.070501   4.895385
    15  C   12.908643  14.300727   1.425046   4.908408   7.136841
    16  C    9.497016  11.515624   3.576527   1.251520   2.977401
    17  C    8.110342  10.240342   4.118635   2.386483   2.439718
    18  C   12.287238  13.381961   3.767294   3.609077   5.878428
    19  C    7.008669   8.938032   4.755949   4.779287   4.115397
    20  C    7.031301   9.457685   5.496635   2.870049   1.353696
    21  C    5.695082   7.976911   6.019565   5.108286   3.651620
    22  C    5.606461   8.208645   6.421848   4.369580   2.356365
    23  C    4.756305   6.999905   7.171477   6.590533   4.939455
    24  C    2.867156   5.661888   9.606408   8.740605   6.648444
    25  C    2.396868   4.158659  10.387727   9.384810   7.195952
    26  C    1.354160   3.654883  11.405300   9.905351   7.491965
    27  C    3.658482   3.650179  10.331478   9.762916   7.797405
    28  C    2.377326   2.382046  12.293815  10.750726   8.347265
    29  C    4.155132   2.389142  11.283256  10.608259   8.615418
    30  C    3.651065   1.353606  12.228963  11.075385   8.867784
    31  H   10.658284  11.658550   2.088056   4.208589   5.618228
    32  H   11.956332  13.809273   3.790201   2.281689   4.999420
    33  H   13.060307  15.035946   2.740716   4.053869   6.597714
    34  H   13.958486  15.457226   3.383730   4.768273   7.405776
    35  H    9.508306  10.886336   2.690640   5.125211   5.765275
    36  H    9.779286  11.865123   2.398194   4.307687   5.233995
    37  H   13.122105  14.139322   2.086102   5.377160   7.517435
    38  H   13.711146  15.182919   2.011200   5.821534   8.061053
    39  H   11.652140  12.666979   4.507282   3.303670   5.265090
    40  H   13.316008  14.406103   4.496674   4.298950   6.712354
    41  H   12.394688  13.190255   3.494319   4.396319   6.447297
    42  H    7.351342   9.011224   4.835193   5.722803   5.228467
    43  H    8.250910  10.738794   6.101423   1.957121   0.973524
    44  H    3.147018   6.500904   8.641100   6.982434   4.677451
    45  H    2.504183   6.117580  10.339018   9.242583   7.028420
    46  H    3.880935   6.106378   9.447678   9.126550   7.275379
    47  H    4.549610   4.548321   9.658818   9.555364   7.831646
    48  H    2.628419   2.640787  13.142915  11.300976   8.796063
    49  H    5.254086   2.633958  11.430750  11.070120   9.254664
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.247281   0.000000
     8  N    6.070632   6.890007   0.000000
     9  N    4.113045   4.071142   2.859415   0.000000
    10  N    2.837320   2.290406   7.566562   4.873396   0.000000
    11  C    6.392930   6.260006   1.449062   2.505714   7.349824
    12  C    7.313270   8.334122   1.458710   4.317719   8.984106
    13  C    8.492438   9.054134   2.479089   5.086812   9.918407
    14  C    5.547304   4.914613   2.516778   1.444529   6.089764
    15  C    8.676310   8.506837   2.828803   4.837796   9.692996
    16  C    4.885376   6.406681   1.383525   2.496406   6.692516
    17  C    3.629453   4.975968   2.483255   1.409024   5.208494
    18  C    7.867818   8.867369   2.485536   5.085659   9.570900
    19  C    3.619411   2.716735   4.213056   1.362646   3.674288
    20  C    2.374768   4.833992   3.735900   2.408000   4.468871
    21  C    2.397320   2.372183   5.104399   2.418693   2.474765
    22  C    1.238690   3.699682   4.990801   2.875758   2.989954
    23  C    3.014188   1.256498   6.505987   3.719316   1.377528
    24  C    4.150303   2.771531   8.908769   6.154870   1.438230
    25  C    4.684093   3.551344   9.566807   6.925000   2.474155
    26  C    4.950725   4.848152  10.355800   7.850884   3.331129
    27  C    5.475593   3.535309   9.671690   7.070281   3.329772
    28  C    5.937119   5.854969  11.185633   8.798747   4.589841
    29  C    6.375166   4.799342  10.538612   8.090940   4.575609
    30  C    6.575556   5.823256  11.263608   8.898354   5.088076
    31  H    6.706366   6.341171   2.101787   2.982414   7.571374
    32  H    7.284076   8.833586   2.097653   4.797256   9.220949
    33  H    8.531926   9.216112   2.866726   5.243119   9.971349
    34  H    9.434829  10.091594   3.420798   6.133849  10.953982
    35  H    6.060398   4.589884   3.426579   2.107334   6.144066
    36  H    5.916897   5.325835   2.951945   2.110172   6.401989
    37  H    8.996569   8.681084   3.227850   5.185075   9.970020
    38  H    9.541906   9.140200   3.832948   5.623193  10.414804
    39  H    7.277495   8.629250   2.749276   5.016679   9.146017
    40  H    8.843542   9.977784   3.431192   6.150942  10.645521
    41  H    8.168368   8.650826   2.805523   5.082071   9.594835
    42  H    4.545920   2.348397   4.817357   2.112792   3.950086
    43  H    3.586036   6.761595   3.891383   3.931267   6.169665
    44  H    2.113219   3.171987   7.532550   5.025894   0.996520
    45  H    4.485785   3.732321   9.592149   6.871149   2.077870
    46  H    4.928518   2.380323   9.034686   6.199211   2.094019
    47  H    5.659555   2.857548   9.225602   6.579387   3.373810
    48  H    6.446350   6.861703  11.903284   9.612062   5.407912
    49  H    7.161877   5.217913  10.814201   8.446998   5.398483
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.487309   0.000000
    13  C    2.868463   1.537414   0.000000
    14  C    1.554720   3.840787   4.213418   0.000000
    15  C    2.391761   2.517119   1.515153   3.664011   0.000000
    16  C    2.476722   2.467363   3.659561   2.845728   4.169872
    17  C    2.888475   3.829733   4.892832   2.462850   5.066914
    18  C    3.246552   1.529965   2.510742   4.706506   3.188168
    19  C    3.727743   5.669116   6.417022   2.432246   6.044090
    20  C    4.255420   4.954057   6.133571   3.717486   6.421627
    21  C    4.897746   6.534190   7.454476   3.722995   7.252414
    22  C    5.198241   6.309172   7.416618   4.310880   7.505921
    23  C    6.133507   7.947857   8.805908   4.845246   8.466234
    24  C    8.585716  10.337737  11.235911   7.279409  10.914930
    25  C    9.267681  10.955366  11.955830   8.090558  11.633767
    26  C   10.215258  11.697455  12.799425   9.115524  12.603761
    27  C    9.228709  11.041378  12.005159   8.112467  11.550974
    28  C   11.053775  12.478348  13.638770  10.055886  13.436164
    29  C   10.128936  11.849482  12.878297   9.135198  12.433265
    30  C   11.005891  12.543327  13.668748  10.055982  13.348587
    31  H    1.132254   2.874976   3.352110   2.225373   2.706689
    32  H    3.393914   1.134277   2.170632   4.538910   3.460911
    33  H    3.326633   2.179770   1.120468   4.388011   2.163729
    34  H    3.859999   2.176862   1.118984   5.279555   2.168094
    35  H    2.175339   4.651620   4.888234   1.125972   4.029098
    36  H    2.190408   4.147633   4.255889   1.128836   3.762732
    37  H    2.693925   2.850363   2.185808   4.071946   1.122403
    38  H    3.302915   3.499481   2.192895   4.331329   1.122310
    39  H    3.670471   2.189286   3.490776   4.951328   4.169666
    40  H    4.220200   2.165734   2.724640   5.714669   3.619994
    41  H    3.051282   2.197684   2.790486   4.542700   2.912591
    42  H    4.017284   6.244361   6.802786   2.607303   6.190390
    43  H    4.952941   4.635829   5.957944   4.930074   6.680228
    44  H    7.507288   8.900732   9.931608   6.352736   9.856383
    45  H    9.349846  11.012867  11.905750   8.014627  11.657109
    46  H    8.538222  10.485846  11.261746   7.155343  10.800050
    47  H    8.639434  10.609409  11.470614   7.483326  10.902734
    48  H   11.869976  13.158042  14.373890  10.916813  14.253966
    49  H   10.310748  12.091323  13.079151   9.381165  12.543803
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493206   0.000000
    18  C    3.388873   4.616147   0.000000
    19  C    3.751138   2.400035   6.349438   0.000000
    20  C    2.511596   1.379417   5.624244   2.767640   0.000000
    21  C    4.323128   2.832262   7.161410   1.381531   2.473054
    22  C    3.905079   2.524014   6.920769   2.458563   1.500402
    23  C    5.797707   4.310655   8.524608   2.426100   3.886785
    24  C    8.092954   6.603517  10.881262   4.872959   5.897278
    25  C    8.764318   7.308784  11.311600   5.683698   6.544397
    26  C    9.435094   8.024555  12.011355   6.701710   7.077246
    27  C    9.029703   7.610693  11.266684   5.826951   7.026573
    28  C   10.300367   8.943656  12.642286   7.694919   8.001579
    29  C    9.916094   8.559407  11.921488   6.926040   7.945576
    30  C   10.517296   9.181083  12.593609   7.784301   8.392868
    31  H    3.112359   3.429560   3.073853   4.029546   4.696416
    32  H    2.528631   4.018288   2.161566   6.139921   4.940413
    33  H    3.795971   5.001620   3.451645   6.557059   6.192784
    34  H    4.562115   5.874980   2.599330   7.466736   7.066917
    35  H    3.879863   3.369787   5.317027   2.577536   4.507863
    36  H    3.217324   2.938902   5.272334   2.949511   4.121546
    37  H    4.609430   5.459476   2.952848   6.333178   6.791953
    38  H    5.112130   5.955210   4.215760   6.762265   7.317235
    39  H    3.238604   4.360769   1.116453   6.199111   5.156528
    40  H    4.297533   5.622908   1.116431   7.437191   6.588351
    41  H    3.897640   4.901014   1.115941   6.264782   5.998326
    42  H    4.608743   3.391062   6.898447   1.113119   3.879852
    43  H    2.544691   2.541190   5.252212   4.626713   1.937484
    44  H    6.520645   5.085648   9.479858   3.998715   4.123609
    45  H    8.689723   7.215367  11.640956   5.638213   6.407140
    46  H    8.357190   6.868727  11.058356   4.852044   6.365868
    47  H    8.710446   7.300167  10.859888   5.306091   6.904305
    48  H   10.950974   9.636002  13.300046   8.564395   8.601702
    49  H   10.312612   9.006124  12.068106   7.318046   8.520257
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.448541   0.000000
    23  C    1.485233   2.588240   0.000000
    24  C    3.808258   4.413428   2.452391   0.000000
    25  C    4.603342   5.077569   3.335556   1.503457   0.000000
    26  C    5.488113   5.632747   4.408276   2.535231   1.410023
    27  C    4.973606   5.653118   3.711709   2.512734   1.396303
    28  C    6.531027   6.630176   5.515328   3.827681   2.447130
    29  C    6.088123   6.636329   4.957066   3.799481   2.427755
    30  C    6.782795   7.072170   5.733281   4.308356   2.805068
    31  H    5.173626   5.536994   6.315864   8.740108   9.261304
    32  H    6.840324   6.395794   8.305195  10.620715  11.265147
    33  H    7.557886   7.481719   8.915626  11.306185  12.140537
    34  H    8.484573   8.392548   9.845065  12.275451  12.944502
    35  H    3.954602   4.833486   4.806798   7.184132   7.939612
    36  H    4.160124   4.718162   5.234605   7.586171   8.560045
    37  H    7.540648   7.831526   8.707945  11.150770  11.745194
    38  H    8.020287   8.356006   9.174188  11.601554  12.394450
    39  H    6.829007   6.437835   8.189500  10.456377  10.785813
    40  H    8.239228   7.936913   9.619750  11.969932  12.399264
    41  H    7.191070   7.153915   8.459127  10.835151  11.220555
    42  H    2.159965   3.467784   2.598785   4.913382   5.743677
    43  H    4.398094   3.223829   5.767168   7.583138   8.142790
    44  H    2.650826   2.639130   2.060482   2.085752   2.841619
    45  H    4.516194   4.929701   3.294719   1.129196   2.150256
    46  H    4.045747   4.950238   2.576029   1.129071   2.151167
    47  H    4.673224   5.599066   3.381590   2.703205   2.157511
    48  H    7.343098   7.273213   6.418803   4.711814   3.443495
    49  H    6.644744   7.294679   5.563388   4.682170   3.426453
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418070   0.000000
    28  C    1.404857   2.805805   0.000000
    29  C    2.800988   1.389960   2.442586   0.000000
    30  C    2.418874   2.415376   1.403556   1.407496   0.000000
    31  H   10.216755   9.069786  10.936777   9.852995  10.760521
    32  H   11.907193  11.473277  12.711503  12.292033  12.887433
    33  H   12.975289  12.296451  13.900280  13.251266  14.022727
    34  H   13.761912  12.960799  14.553417  13.780728  14.555542
    35  H    9.072314   7.795106   9.966047   8.795423   9.831639
    36  H    9.591132   8.696570  10.632442   9.812164  10.723949
    37  H   12.718732  11.544202  13.454598  12.329160  13.264203
    38  H   13.415632  12.309591  14.292642  13.238340  14.201533
    39  H   11.387450  10.764712  11.951847  11.346437  11.926836
    40  H   13.068244  12.365003  13.683693  12.998828  13.644875
    41  H   12.004479  11.045435  12.595758  11.667885  12.430025
    42  H    6.917792   5.713694   7.898212   6.844417   7.855957
    43  H    8.455586   8.697747   9.286138   9.499759   9.773155
    44  H    3.295917   3.863051   4.534470   4.954093   5.226704
    45  H    2.664637   3.374380   4.039441   4.531722   4.790468
    46  H    3.397451   2.638287   4.555240   4.001515   4.782433
    47  H    3.415226   1.103625   3.909316   2.163377   3.418849
    48  H    2.178154   3.904552   1.098756   3.440741   2.179337
    49  H    3.899968   2.170135   3.433751   1.099027   2.172755
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.902773   0.000000
    33  H    4.074689   2.377622   0.000000
    34  H    4.143512   2.604945   1.813257   0.000000
    35  H    2.401424   5.477902   5.168488   5.891817   0.000000
    36  H    3.112913   4.710596   4.148913   5.363640   1.831110
    37  H    2.517967   3.911946   3.107171   2.482811   4.246373
    38  H    3.676437   4.308256   2.458274   2.603906   4.589741
    39  H    3.423107   2.505835   4.314178   3.655480   5.591223
    40  H    4.089974   2.465868   3.618445   2.344328   6.330993
    41  H    2.548532   3.112323   3.865421   2.895556   4.929982
    42  H    4.223702   6.844246   6.965891   7.852333   2.284867
    43  H    5.436015   4.209114   5.955051   6.710587   5.894092
    44  H    7.764976   9.025753   9.962498  10.942784   6.562507
    45  H    9.597497  11.210696  11.890793  12.960281   8.003254
    46  H    8.679135  10.861374  11.333201  12.317889   6.912797
    47  H    8.462378  11.125187  11.772660  12.435517   7.050287
    48  H   11.766688  13.322652  14.623914  15.268890  10.893036
    49  H    9.930213  12.614490  13.522938  13.947343   8.935274
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.427222   0.000000
    38  H    4.205507   1.838489   0.000000
    39  H    5.628737   3.929128   5.241156   0.000000
    40  H    6.181931   3.371755   4.485451   1.812132   0.000000
    41  H    5.220423   2.323352   3.935395   1.813910   1.814257
    42  H    3.065012   6.431362   6.796036   6.860183   7.986251
    43  H    5.227691   7.086614   7.607629   4.656593   5.994835
    44  H    6.664292  10.156667  10.628087   8.976142  10.522569
    45  H    8.207846  11.968418  12.318152  11.210652  12.710685
    46  H    7.421331  11.028651  11.411877  10.728938  12.161533
    47  H    8.061010  10.884117  11.607898  10.450565  11.969903
    48  H   11.486142  14.280250  15.137242  12.553594  14.313219
    49  H   10.119098  12.353253  13.336471  11.520075  13.138509
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.658634   0.000000
    43  H    5.944917   5.721843   0.000000
    44  H    9.607843   4.505501   5.633972   0.000000
    45  H   11.668425   5.741532   7.973219   2.393044   0.000000
    46  H   10.922724   4.638425   8.167350   2.977132   1.833874
    47  H   10.561593   5.011571   8.688004   4.111232   3.704766
    48  H   13.311486   8.847578   9.725444   5.199459   4.747327
    49  H   11.720972   7.130973  10.095933   5.851648   5.491241
                   46         47         48         49
    46  H    0.000000
    47  H    2.414725   0.000000
    48  H    5.517359   5.008034   0.000000
    49  H    4.704434   2.505121   4.342611   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.791306    1.753648   -0.943028
      2          9           0        7.428786   -0.659033    2.817966
      3          8           0       -5.314916   -1.937254   -0.536304
      4          8           0       -3.954604    2.341340    0.273091
      5          8           0       -1.307797    3.011531    0.079289
      6          8           0        1.103467    2.189938   -0.509237
      7          8           0        1.820370   -1.925939   -1.274093
      8          7           0       -4.535602    0.136406    0.405352
      9          7           0       -1.956734   -0.556077   -0.617466
     10          7           0        2.781378    0.138273   -1.521994
     11          6           0       -4.242604   -1.256326    0.132901
     12          6           0       -5.849242    0.456247    0.952972
     13          6           0       -6.961911   -0.353332    0.267266
     14          6           0       -3.054093   -1.466999   -0.847004
     15          6           0       -6.569372   -1.810085    0.127719
     16          6           0       -3.624377    1.141994    0.135901
     17          6           0       -2.231317    0.779114   -0.260791
     18          6           0       -5.917374    0.254432    2.468037
     19          6           0       -0.683118   -0.930183   -0.925282
     20          6           0       -1.204517    1.699997   -0.239626
     21          6           0        0.395307   -0.067108   -0.898336
     22          6           0        0.214390    1.328709   -0.555939
     23          6           0        1.711415   -0.675317   -1.220607
     24          6           0        4.091465   -0.410034   -1.749010
     25          6           0        4.966996   -0.458371   -0.527743
     26          6           0        5.791528    0.632456   -0.183635
     27          6           0        4.978633   -1.597154    0.280155
     28          6           0        6.628553    0.573288    0.943091
     29          6           0        5.797909   -1.677801    1.400097
     30          6           0        6.626288   -0.588815    1.730163
     31          1           0       -4.050511   -1.780453    1.117985
     32          1           0       -6.043496    1.554366    0.745645
     33          1           0       -7.159668    0.078637   -0.747497
     34          1           0       -7.900329   -0.268336    0.870815
     35          1           0       -2.696046   -2.526846   -0.719175
     36          1           0       -3.435859   -1.340642   -1.901783
     37          1           0       -6.512074   -2.310262    1.130879
     38          1           0       -7.279483   -2.367829   -0.538795
     39          1           0       -5.144071    0.873389    2.983170
     40          1           0       -6.924520    0.573151    2.829276
     41          1           0       -5.760326   -0.815640    2.743004
     42          1           0       -0.525733   -1.997582   -1.199006
     43          1           0       -2.230990    3.268163    0.251344
     44          1           0        2.732904    1.111687   -1.314224
     45          1           0        4.595687    0.230196   -2.530643
     46          1           0        3.980146   -1.456583   -2.157841
     47          1           0        4.314634   -2.440044    0.022026
     48          1           0        7.270625    1.425684    1.204679
     49          1           0        5.805468   -2.578013    2.030511
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3687702      0.0548391      0.0532207
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.0610197950 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330155619211     A.U. after   13 cycles
             Convg  =    0.7276D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000064478    0.000281077    0.000240905
      2        9          -0.000335463    0.000112759   -0.000428417
      3        8           0.000228931   -0.000267447   -0.000212019
      4        8          -0.000320834    0.000579822    0.000067880
      5        8          -0.000436253   -0.000249876    0.000125697
      6        8          -0.000889232   -0.000222527   -0.000079881
      7        8          -0.000081545   -0.000285268    0.000023543
      8        7           0.000483039    0.000431573    0.000093680
      9        7           0.000122186   -0.000126361    0.000366715
     10        7          -0.001475107   -0.000617294    0.001038157
     11        6          -0.000092621   -0.000559664    0.000473023
     12        6           0.000673979   -0.000273462   -0.000215332
     13        6          -0.000152202    0.000181214   -0.000526330
     14        6          -0.000606500    0.000303740   -0.000424663
     15        6          -0.000147258    0.000156781    0.000281582
     16        6          -0.000021574    0.000192626    0.000137242
     17        6           0.000069987   -0.000660723    0.000022161
     18        6           0.000037396    0.000192809   -0.000435669
     19        6          -0.000257658   -0.000164962   -0.000051797
     20        6          -0.000835970    0.000755238   -0.000313511
     21        6           0.000547623   -0.000085391   -0.000347520
     22        6           0.001151222    0.000836114    0.000809129
     23        6          -0.000137417   -0.000074627   -0.000614403
     24        6           0.000236921    0.000178438   -0.000577611
     25        6           0.000222150   -0.000076217    0.000324198
     26        6          -0.000083930   -0.000013336    0.000364305
     27        6           0.000222010   -0.000131768   -0.000256290
     28        6          -0.000216787    0.000256178   -0.000167698
     29        6           0.000078058   -0.000255602   -0.000091791
     30        6          -0.000005582    0.000003833    0.000022608
     31        1          -0.000092096   -0.000116361   -0.000452808
     32        1          -0.000096186    0.000185001    0.000144679
     33        1           0.000112301   -0.000032573    0.000349449
     34        1           0.000110960    0.000027282    0.000011842
     35        1          -0.000011575   -0.000160605    0.000056816
     36        1           0.000075270   -0.000086174    0.000367764
     37        1           0.000071642   -0.000120629   -0.000227816
     38        1           0.000249186   -0.000266353    0.000081147
     39        1          -0.000003671    0.000014105    0.000002233
     40        1           0.000018698    0.000067041    0.000049498
     41        1           0.000034352   -0.000079494    0.000038308
     42        1           0.000168484   -0.000280579   -0.000047643
     43        1           0.000585293   -0.000106807   -0.000124792
     44        1           0.000877224    0.000819931   -0.000242054
     45        1           0.000056481    0.000227541    0.000148654
     46        1          -0.000097868   -0.000288244    0.000194965
     47        1           0.000083685   -0.000219751    0.000099987
     48        1          -0.000105956    0.000105908    0.000004357
     49        1           0.000050682   -0.000086915   -0.000102480
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001475107 RMS     0.000356005

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001116949 RMS     0.000229791
 Search for a local minimum.
 Step number  15 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15
 DE=  3.70D-05 DEPred=-7.30D-05 R=-5.06D-01
 Trust test=-5.06D-01 RLast= 5.30D-02 DXMaxT set to 5.40D-01
     Eigenvalues ---    0.00006   0.00127   0.00292   0.00526   0.00689
     Eigenvalues ---    0.00940   0.01027   0.01144   0.01162   0.01284
     Eigenvalues ---    0.01410   0.01553   0.01573   0.01596   0.01630
     Eigenvalues ---    0.01725   0.01888   0.01971   0.02037   0.02130
     Eigenvalues ---    0.02155   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02182   0.02264   0.02420   0.03117
     Eigenvalues ---    0.03468   0.03913   0.03930   0.04429   0.04698
     Eigenvalues ---    0.04803   0.04844   0.04922   0.05056   0.05111
     Eigenvalues ---    0.05324   0.05491   0.05569   0.05752   0.05771
     Eigenvalues ---    0.06040   0.06193   0.06363   0.06705   0.07995
     Eigenvalues ---    0.08106   0.08610   0.09553   0.10313   0.10350
     Eigenvalues ---    0.11649   0.12099   0.13427   0.14874   0.15308
     Eigenvalues ---    0.15477   0.15800   0.15963   0.15989   0.15998
     Eigenvalues ---    0.16001   0.16007   0.16073   0.17084   0.17896
     Eigenvalues ---    0.19706   0.20473   0.21435   0.22302   0.22365
     Eigenvalues ---    0.22632   0.23504   0.23515   0.24017   0.24445
     Eigenvalues ---    0.24619   0.24732   0.24964   0.24998   0.25006
     Eigenvalues ---    0.25086   0.25142   0.25357   0.25553   0.28144
     Eigenvalues ---    0.28709   0.29456   0.30011   0.31026   0.31952
     Eigenvalues ---    0.32524   0.33230   0.33779   0.33869   0.33914
     Eigenvalues ---    0.33937   0.34004   0.34063   0.34112   0.34199
     Eigenvalues ---    0.34213   0.34244   0.34257   0.34332   0.34358
     Eigenvalues ---    0.35108   0.35203   0.35289   0.35332   0.35962
     Eigenvalues ---    0.37131   0.37783   0.38801   0.40434   0.41333
     Eigenvalues ---    0.42154   0.42532   0.42897   0.43896   0.44391
     Eigenvalues ---    0.46391   0.46461   0.46913   0.47182   0.48379
     Eigenvalues ---    0.50754   0.52409   0.54207   0.57102   0.57279
     Eigenvalues ---    0.66241   0.71251   0.86868   0.91828   0.98741
     Eigenvalues ---    1.561241000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   5.86D-05 Eigenvector:
                         D109      D110      D111      D113      D112
   1                    0.37220   0.36125   0.35045   0.35002   0.33950
                         D114       D43       D45       D44       D46
   1                    0.33907  -0.20944  -0.18332  -0.18010  -0.17531
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-5.78308682D-05.
 DIIS coeffs:      2.30392     -4.24379      3.64500     -1.19582      0.49069
 EnCoef did   100 forward-backward iterations
 Matrix for removal  3 Erem=-0.330172189961786     Crem= 0.401D-03
 En-DIIS coeffs:      0.00020      0.75721      0.00040      0.00327      0.23892
 Point #    5 is marked for removal
 Maximum step size (   0.540) exceeded in Quadratic search.
    -- Step size scaled by   0.114
 Iteration  1 RMS(Cart)=  0.12861530 RMS(Int)=  0.00507578
 Iteration  2 RMS(Cart)=  0.00910704 RMS(Int)=  0.00003039
 Iteration  3 RMS(Cart)=  0.00004772 RMS(Int)=  0.00002193
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002193
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55899   0.00036   0.00003   0.00130   0.00133   2.56032
    R2        2.55794   0.00056   0.00005   0.00145   0.00150   2.55945
    R3        2.71316   0.00038  -0.00004   0.00078   0.00074   2.71389
    R4        2.69295   0.00023   0.00004   0.00138   0.00142   2.69436
    R5        2.36503   0.00041   0.00003   0.00015   0.00018   2.36521
    R6        3.69842  -0.00027  -0.00082  -0.01375  -0.01455   3.68388
    R7        2.55812  -0.00024  -0.00005  -0.00244  -0.00250   2.55562
    R8        1.83969   0.00035   0.00008   0.00149   0.00160   1.84129
    R9        2.34079   0.00039   0.00000  -0.00046  -0.00046   2.34033
   R10        3.99340  -0.00041  -0.00117  -0.02292  -0.02406   3.96935
   R11        2.37444   0.00028   0.00001   0.00137   0.00139   2.37582
   R12        2.73833   0.00089   0.00017   0.00578   0.00595   2.74428
   R13        2.75656   0.00073   0.00003   0.00325   0.00329   2.75985
   R14        2.61448   0.00091   0.00006   0.00591   0.00598   2.62046
   R15        2.72976   0.00007  -0.00006  -0.00345  -0.00351   2.72626
   R16        2.66267   0.00023  -0.00003  -0.00119  -0.00121   2.66146
   R17        2.57503   0.00037   0.00001  -0.00077  -0.00075   2.57427
   R18        2.60315   0.00095   0.00011   0.00175   0.00185   2.60500
   R19        2.71786  -0.00009  -0.00012  -0.00482  -0.00494   2.71292
   R20        1.88315   0.00060   0.00013   0.00222   0.00237   1.88552
   R21        2.93800   0.00064   0.00003   0.00047   0.00049   2.93849
   R22        2.13965   0.00048   0.00008   0.00169   0.00177   2.14142
   R23        2.90529   0.00010  -0.00004  -0.00090  -0.00094   2.90435
   R24        2.89121   0.00037   0.00004   0.00188   0.00192   2.89313
   R25        2.14347   0.00021   0.00005   0.00100   0.00105   2.14452
   R26        2.86322   0.00030   0.00002   0.00096   0.00097   2.86419
   R27        2.11738   0.00036   0.00006   0.00122   0.00128   2.11866
   R28        2.11457   0.00009  -0.00002  -0.00086  -0.00088   2.11369
   R29        2.12778   0.00012   0.00000  -0.00046  -0.00046   2.12732
   R30        2.13319   0.00038   0.00005   0.00160   0.00165   2.13484
   R31        2.12104   0.00024   0.00003   0.00051   0.00053   2.12157
   R32        2.12086   0.00036   0.00002   0.00025   0.00027   2.12113
   R33        2.82175   0.00071   0.00008   0.00232   0.00239   2.82414
   R34        2.60672   0.00090   0.00008   0.00082   0.00087   2.60759
   R35        2.10979   0.00001  -0.00002  -0.00085  -0.00088   2.10891
   R36        2.10975   0.00003   0.00000   0.00002   0.00002   2.10976
   R37        2.10882   0.00004  -0.00002  -0.00066  -0.00068   2.10814
   R38        2.61071   0.00041   0.00003   0.00084   0.00087   2.61158
   R39        2.10349   0.00025   0.00000  -0.00054  -0.00053   2.10296
   R40        2.83535  -0.00028  -0.00013  -0.00418  -0.00432   2.83103
   R41        2.73735   0.00075   0.00011   0.00234   0.00242   2.73977
   R42        2.80668   0.00112   0.00018   0.00509   0.00524   2.81192
   R43        2.84112   0.00008  -0.00002  -0.00165  -0.00167   2.83945
   R44        2.13387   0.00018   0.00004  -0.00075  -0.00071   2.13316
   R45        2.13363   0.00030   0.00004   0.00205   0.00209   2.13572
   R46        2.66456   0.00057   0.00006   0.00022   0.00028   2.66484
   R47        2.63863   0.00048   0.00003   0.00273   0.00277   2.64140
   R48        2.65480   0.00065   0.00006   0.00282   0.00289   2.65768
   R49        2.62664   0.00029   0.00002   0.00002   0.00004   2.62669
   R50        2.08555   0.00023   0.00002   0.00300   0.00302   2.08857
   R51        2.65234   0.00047   0.00004   0.00095   0.00099   2.65333
   R52        2.07635   0.00015   0.00001  -0.00003  -0.00003   2.07632
   R53        2.65978   0.00050   0.00005   0.00204   0.00209   2.66188
   R54        2.07686   0.00013   0.00000  -0.00015  -0.00014   2.07672
    A1        1.98008   0.00017   0.00001   0.00076   0.00076   1.98084
    A2        1.94915  -0.00016  -0.00014  -0.00617  -0.00634   1.94281
    A3        2.05264  -0.00004   0.00016  -0.00113  -0.00100   2.05164
    A4        2.12796  -0.00034  -0.00022  -0.00166  -0.00199   2.12597
    A5        2.10235   0.00038   0.00003   0.00226   0.00223   2.10458
    A6        2.08259  -0.00003   0.00005   0.00141   0.00142   2.08401
    A7        2.09556  -0.00001   0.00001  -0.00118  -0.00114   2.09442
    A8        2.09380   0.00005   0.00004   0.00090   0.00091   2.09471
    A9        2.11401   0.00008  -0.00004  -0.00413  -0.00422   2.10979
   A10        2.08693  -0.00059  -0.00044  -0.01078  -0.01128   2.07566
   A11        2.03713   0.00048   0.00019   0.00934   0.00946   2.04659
   A12        1.97409  -0.00016   0.00001  -0.00022  -0.00019   1.97391
   A13        1.78535   0.00030   0.00018   0.00228   0.00247   1.78782
   A14        1.88882  -0.00009  -0.00005  -0.00111  -0.00118   1.88764
   A15        1.98593   0.00000  -0.00020   0.00324   0.00299   1.98892
   A16        1.89192   0.00002   0.00008  -0.00311  -0.00303   1.88889
   A17        1.93471  -0.00008  -0.00001  -0.00099  -0.00099   1.93372
   A18        1.94857  -0.00005  -0.00004   0.00078   0.00075   1.94932
   A19        1.96377   0.00018   0.00017   0.00141   0.00157   1.96534
   A20        1.87327  -0.00012  -0.00023  -0.00345  -0.00368   1.86959
   A21        1.91769  -0.00007   0.00003   0.00180   0.00184   1.91953
   A22        1.88003   0.00010   0.00008   0.00089   0.00096   1.88099
   A23        1.87662  -0.00004  -0.00002  -0.00169  -0.00171   1.87491
   A24        1.93892   0.00014   0.00005   0.00084   0.00089   1.93981
   A25        1.90568   0.00002  -0.00001  -0.00005  -0.00006   1.90562
   A26        1.90326  -0.00004   0.00000   0.00052   0.00052   1.90379
   A27        1.91026  -0.00013  -0.00008  -0.00185  -0.00193   1.90832
   A28        1.91769   0.00001   0.00007   0.00190   0.00196   1.91965
   A29        1.88724   0.00000  -0.00004  -0.00142  -0.00146   1.88578
   A30        1.97700   0.00026  -0.00005   0.00505   0.00497   1.98197
   A31        1.91130  -0.00006   0.00004  -0.00142  -0.00138   1.90992
   A32        1.91219  -0.00011  -0.00001  -0.00243  -0.00244   1.90976
   A33        1.87453  -0.00006   0.00004   0.00076   0.00082   1.87535
   A34        1.89149  -0.00002   0.00004  -0.00038  -0.00034   1.89116
   A35        1.89545  -0.00002  -0.00006  -0.00175  -0.00182   1.89363
   A36        1.93561   0.00006   0.00001   0.00151   0.00152   1.93713
   A37        1.90896   0.00001   0.00000  -0.00020  -0.00020   1.90876
   A38        1.80895  -0.00002  -0.00002  -0.00018  -0.00020   1.80875
   A39        1.93838  -0.00001   0.00004   0.00055   0.00059   1.93897
   A40        1.94828   0.00004   0.00005   0.00090   0.00095   1.94923
   A41        1.91944  -0.00007  -0.00008  -0.00269  -0.00277   1.91667
   A42        2.09601   0.00019  -0.00003   0.00150   0.00150   2.09751
   A43        2.10386  -0.00024  -0.00006  -0.00109  -0.00117   2.10270
   A44        2.08238   0.00005   0.00010  -0.00035  -0.00028   2.08210
   A45        2.07070   0.00012   0.00006   0.00011   0.00019   2.07089
   A46        2.08453   0.00002   0.00003   0.00082   0.00085   2.08538
   A47        2.12720  -0.00014  -0.00009  -0.00112  -0.00124   2.12596
   A48        1.93150   0.00002   0.00002   0.00084   0.00086   1.93236
   A49        1.89962  -0.00007  -0.00004  -0.00132  -0.00136   1.89826
   A50        1.94359  -0.00008  -0.00003   0.00013   0.00010   1.94369
   A51        1.89365   0.00001  -0.00002  -0.00037  -0.00039   1.89327
   A52        1.89699   0.00005   0.00004   0.00022   0.00026   1.89725
   A53        1.89755   0.00007   0.00004   0.00048   0.00051   1.89807
   A54        2.15757  -0.00011  -0.00007  -0.00171  -0.00181   2.15576
   A55        2.03865  -0.00017  -0.00010  -0.00331  -0.00339   2.03526
   A56        2.08689   0.00028   0.00017   0.00502   0.00521   2.09210
   A57        2.20634   0.00004  -0.00003  -0.00078  -0.00084   2.20550
   A58        1.94075   0.00001   0.00007   0.00153   0.00166   1.94240
   A59        2.13590  -0.00005  -0.00004  -0.00069  -0.00075   2.13515
   A60        2.10494   0.00001   0.00001   0.00003   0.00004   2.10497
   A61        2.01712   0.00017   0.00006   0.00217   0.00228   2.01941
   A62        2.16104  -0.00018  -0.00007  -0.00218  -0.00230   2.15874
   A63        2.09298   0.00038   0.00014   0.00375   0.00390   2.09688
   A64        2.20091  -0.00046  -0.00018  -0.00446  -0.00469   2.19622
   A65        1.98930   0.00008   0.00003   0.00072   0.00068   1.98999
   A66        2.10736  -0.00019   0.00002  -0.00069  -0.00063   2.10673
   A67        2.08710  -0.00001  -0.00003  -0.00015  -0.00015   2.08694
   A68        2.08736   0.00020   0.00000   0.00082   0.00076   2.08812
   A69        1.99819   0.00026   0.00010   0.00453   0.00460   2.00279
   A70        1.87534  -0.00017  -0.00007   0.00163   0.00150   1.87684
   A71        1.89729  -0.00004  -0.00001  -0.00606  -0.00608   1.89120
   A72        1.89703   0.00009  -0.00001   0.00957   0.00953   1.90656
   A73        1.89837  -0.00015   0.00000  -0.00993  -0.00992   1.88845
   A74        1.89539   0.00001  -0.00002   0.00031   0.00032   1.89571
   A75        2.11052   0.00037   0.00002   0.01073   0.01074   2.12126
   A76        2.09563  -0.00038  -0.00001  -0.01107  -0.01108   2.08455
   A77        2.07701   0.00001  -0.00001   0.00031   0.00029   2.07730
   A78        2.09853   0.00018   0.00001   0.00404   0.00405   2.10258
   A79        2.07685  -0.00005   0.00000  -0.00250  -0.00249   2.07436
   A80        2.10779  -0.00012  -0.00001  -0.00155  -0.00156   2.10623
   A81        2.11581   0.00007   0.00002   0.00108   0.00109   2.11690
   A82        2.07436  -0.00009   0.00000  -0.00580  -0.00580   2.06856
   A83        2.09298   0.00002  -0.00002   0.00474   0.00472   2.09770
   A84        2.07563   0.00005   0.00000   0.00134   0.00134   2.07697
   A85        2.10184  -0.00002  -0.00001  -0.00104  -0.00104   2.10080
   A86        2.10570  -0.00003   0.00000  -0.00030  -0.00029   2.10541
   A87        2.08399   0.00003   0.00000  -0.00084  -0.00084   2.08315
   A88        2.11036  -0.00005  -0.00002   0.00007   0.00005   2.11041
   A89        2.08884   0.00003   0.00002   0.00077   0.00079   2.08963
   A90        2.08593  -0.00001   0.00000  -0.00011  -0.00011   2.08582
   A91        2.09122   0.00004   0.00001   0.00035   0.00036   2.09158
   A92        2.10604  -0.00003  -0.00001  -0.00024  -0.00025   2.10579
    D1       -0.92542   0.00014   0.00021   0.00157   0.00175  -0.92366
    D2       -3.06874   0.00002   0.00034  -0.00373  -0.00338  -3.07212
    D3        1.17100   0.00000   0.00028  -0.00324  -0.00297   1.16803
    D4        1.02156  -0.00005   0.00004  -0.00206  -0.00202   1.01954
    D5       -1.12215  -0.00008  -0.00001  -0.00363  -0.00363  -1.12578
    D6        3.11447   0.00000   0.00010  -0.00034  -0.00024   3.11423
    D7       -0.06038   0.00007   0.00006   0.01229   0.01235  -0.04803
    D8        3.10199   0.00000  -0.00012   0.00887   0.00875   3.11074
    D9        0.78685  -0.00015  -0.00034  -0.00070  -0.00102   0.78583
   D10        2.81439   0.00013  -0.00024   0.00435   0.00413   2.81852
   D11       -1.30779   0.00004  -0.00033   0.00297   0.00265  -1.30514
   D12       -2.33169  -0.00019  -0.00240   0.02581   0.02339  -2.30830
   D13       -0.30415   0.00009  -0.00230   0.03086   0.02854  -0.27562
   D14        1.85686   0.00001  -0.00239   0.02948   0.02705   1.88391
   D15       -0.72854   0.00003   0.00031   0.00022   0.00053  -0.72801
   D16        1.43719   0.00003   0.00045   0.00428   0.00474   1.44193
   D17       -2.78503   0.00001   0.00037   0.00082   0.00120  -2.78383
   D18        2.39035   0.00005   0.00234  -0.02593  -0.02362   2.36673
   D19       -1.72710   0.00006   0.00248  -0.02187  -0.01941  -1.74652
   D20        0.33386   0.00003   0.00240  -0.02533  -0.02295   0.31091
   D21        3.03123   0.00009   0.00175  -0.02377  -0.02200   3.00922
   D22       -0.15661   0.00004   0.00201  -0.02254  -0.02051  -0.17713
   D23       -0.08667   0.00006  -0.00036   0.00352   0.00318  -0.08349
   D24        3.00868   0.00001  -0.00010   0.00476   0.00467   3.01335
   D25       -0.66464   0.00003   0.00039   0.00350   0.00390  -0.66074
   D26       -2.75650  -0.00002   0.00034   0.00022   0.00056  -2.75594
   D27        1.44949   0.00010   0.00040   0.00468   0.00507   1.45456
   D28        2.63749  -0.00007  -0.00030  -0.00461  -0.00489   2.63260
   D29        0.54563  -0.00013  -0.00035  -0.00790  -0.00823   0.53740
   D30       -1.53156   0.00000  -0.00028  -0.00344  -0.00372  -1.53529
   D31        0.21224  -0.00005  -0.00077   0.00389   0.00314   0.21538
   D32       -2.97037  -0.00006  -0.00068  -0.00123  -0.00191  -2.97228
   D33       -3.08973   0.00004  -0.00009   0.01181   0.01174  -3.07799
   D34        0.01085   0.00003   0.00000   0.00668   0.00670   0.01754
   D35        2.99217   0.00004   0.00059   0.00020   0.00077   2.99294
   D36       -0.16218   0.00001   0.00061   0.00065   0.00125  -0.16092
   D37        0.01216  -0.00005  -0.00010  -0.00802  -0.00812   0.00403
   D38        3.14099  -0.00008  -0.00008  -0.00757  -0.00764   3.13335
   D39       -0.13157  -0.00001  -0.00059   0.00844   0.00792  -0.12365
   D40        3.06646   0.00004  -0.00034   0.00872   0.00845   3.07491
   D41       -2.94463   0.00002   0.00036   0.02638   0.02667  -2.91796
   D42        0.25340   0.00006   0.00061   0.02666   0.02720   0.28060
   D43       -1.62391   0.00030   0.00080   0.11791   0.11876  -1.50515
   D44        2.55062   0.00015   0.00080   0.10170   0.10253   2.65315
   D45        0.50253   0.00025   0.00086   0.10365   0.10455   0.60708
   D46        1.19809   0.00008  -0.00024   0.09691   0.09663   1.29473
   D47       -0.91056  -0.00007  -0.00024   0.08069   0.08040  -0.83015
   D48       -2.95865   0.00003  -0.00018   0.08265   0.08242  -2.87623
   D49        2.83751   0.00000   0.00114  -0.01738  -0.01625   2.82127
   D50       -1.33294   0.00005   0.00118  -0.01548  -0.01429  -1.34723
   D51        0.71175  -0.00002   0.00115  -0.01733  -0.01617   0.69557
   D52        0.70222  -0.00001   0.00111  -0.02036  -0.01928   0.68295
   D53        2.81496   0.00004   0.00116  -0.01847  -0.01732   2.79764
   D54       -1.42354  -0.00003   0.00113  -0.02032  -0.01920  -1.44274
   D55       -1.43542   0.00002   0.00117  -0.01788  -0.01672  -1.45214
   D56        0.67731   0.00007   0.00121  -0.01598  -0.01477   0.66254
   D57        2.72200   0.00000   0.00118  -0.01784  -0.01665   2.70535
   D58        0.78830   0.00003  -0.00010  -0.00069  -0.00079   0.78750
   D59       -1.32013   0.00009  -0.00003   0.00111   0.00109  -1.31904
   D60        2.90440   0.00010   0.00002   0.00255   0.00258   2.90697
   D61       -1.40313  -0.00012  -0.00032  -0.00444  -0.00476  -1.40788
   D62        2.77163  -0.00006  -0.00025  -0.00263  -0.00288   2.76875
   D63        0.71298  -0.00005  -0.00020  -0.00119  -0.00139   0.71159
   D64        2.84071  -0.00009  -0.00035  -0.00390  -0.00425   2.83646
   D65        0.73229  -0.00003  -0.00028  -0.00209  -0.00237   0.72992
   D66       -1.32637  -0.00001  -0.00023  -0.00065  -0.00088  -1.32725
   D67        1.00393  -0.00003  -0.00078  -0.01978  -0.02056   0.98337
   D68        3.08338  -0.00005  -0.00082  -0.02055  -0.02137   3.06202
   D69       -1.10818  -0.00006  -0.00082  -0.02072  -0.02154  -1.12972
   D70       -3.09654  -0.00002  -0.00068  -0.01635  -0.01702  -3.11356
   D71       -1.01709  -0.00004  -0.00071  -0.01712  -0.01783  -1.03491
   D72        1.07454  -0.00005  -0.00072  -0.01730  -0.01801   1.05653
   D73       -1.05506   0.00003  -0.00058  -0.01528  -0.01586  -1.07092
   D74        1.02439   0.00001  -0.00062  -0.01605  -0.01667   1.00773
   D75        3.11602   0.00000  -0.00062  -0.01623  -0.01685   3.09917
   D76       -0.94482   0.00000  -0.00011   0.00187   0.00176  -0.94305
   D77        1.18177   0.00004  -0.00008   0.00304   0.00297   1.18474
   D78       -2.95245  -0.00003  -0.00012   0.00061   0.00049  -2.95196
   D79        1.16091   0.00003  -0.00014   0.00113   0.00099   1.16190
   D80       -2.99568   0.00007  -0.00011   0.00230   0.00219  -2.99349
   D81       -0.84672   0.00000  -0.00015  -0.00013  -0.00028  -0.84701
   D82       -3.05244  -0.00005  -0.00019  -0.00059  -0.00078  -3.05322
   D83       -0.92585  -0.00001  -0.00016   0.00058   0.00042  -0.92543
   D84        1.22312  -0.00008  -0.00020  -0.00185  -0.00206   1.22106
   D85       -2.96179  -0.00004  -0.00011   0.00559   0.00549  -2.95629
   D86        0.22187  -0.00003  -0.00021   0.01080   0.01060   0.23248
   D87        0.22627   0.00000  -0.00037   0.00428   0.00392   0.23019
   D88       -2.87326   0.00001  -0.00047   0.00949   0.00904  -2.86422
   D89        3.14100   0.00001   0.00002   0.00262   0.00266  -3.13953
   D90       -0.02352   0.00010   0.00022   0.00643   0.00665  -0.01687
   D91       -0.04298   0.00001   0.00012  -0.00264  -0.00251  -0.04550
   D92        3.07568   0.00009   0.00031   0.00116   0.00148   3.07716
   D93       -0.02199  -0.00006  -0.00002  -0.00428  -0.00429  -0.02628
   D94        3.10593  -0.00006   0.00003  -0.00259  -0.00254   3.10338
   D95        3.13269  -0.00003  -0.00004  -0.00468  -0.00472   3.12797
   D96       -0.02257  -0.00003   0.00000  -0.00300  -0.00298  -0.02555
   D97       -0.00634   0.00017   0.00034  -0.00009   0.00029  -0.00605
   D98        3.13537  -0.00012  -0.00015  -0.01401  -0.01416   3.12121
   D99       -3.12815   0.00010   0.00018  -0.00335  -0.00313  -3.13127
   D100       0.01357  -0.00019  -0.00032  -0.01727  -0.01758  -0.00402
   D101      -3.13271  -0.00014  -0.00031   0.00101   0.00075  -3.13196
   D102       0.00876   0.00017   0.00021   0.01595   0.01617   0.02493
   D103       0.02373  -0.00014  -0.00036  -0.00085  -0.00118   0.02255
   D104      -3.11799   0.00017   0.00016   0.01408   0.01424  -3.10375
   D105      -0.20498   0.00007   0.00050  -0.00343  -0.00294  -0.20792
   D106       2.88083   0.00002   0.00025  -0.00373  -0.00348   2.87735
   D107       2.92245   0.00008   0.00055  -0.00167  -0.00111   2.92133
   D108      -0.27492   0.00003   0.00030  -0.00197  -0.00166  -0.27658
   D109      -1.55312  -0.00014   0.00046  -0.20168  -0.20124  -1.75435
   D110       1.59555  -0.00012   0.00051  -0.19576  -0.19527   1.40029
   D111       0.54351  -0.00012   0.00043  -0.18970  -0.18924   0.35427
   D112      -2.59101  -0.00011   0.00049  -0.18379  -0.18327  -2.77428
   D113       2.60422  -0.00015   0.00041  -0.18952  -0.18913   2.41509
   D114      -0.53029  -0.00013   0.00046  -0.18361  -0.18316  -0.71345
   D115       0.01692  -0.00001  -0.00007  -0.00140  -0.00144   0.01548
   D116      -3.11892  -0.00002  -0.00011  -0.00096  -0.00104  -3.11996
   D117      -3.13168  -0.00003  -0.00012  -0.00730  -0.00743  -3.13911
   D118       0.01567  -0.00003  -0.00016  -0.00686  -0.00703   0.00864
   D119       3.11968   0.00002   0.00012   0.00152   0.00169   3.12136
   D120      -0.03194   0.00005   0.00024   0.00354   0.00381  -0.02813
   D121      -0.01498   0.00004   0.00018   0.00728   0.00746  -0.00752
   D122       3.11659   0.00006   0.00030   0.00930   0.00959   3.12618
   D123       3.14012   0.00000   0.00001   0.00255   0.00257  -3.14049
   D124       0.00306  -0.00001  -0.00003   0.00094   0.00091   0.00397
   D125      -0.00715   0.00001   0.00005   0.00214   0.00220  -0.00496
   D126       3.13897   0.00000   0.00001   0.00053   0.00054   3.13951
   D127       0.00576  -0.00001  -0.00007  -0.00299  -0.00305   0.00270
   D128      -3.13796  -0.00002  -0.00011  -0.00286  -0.00297  -3.14093
   D129      -3.12571  -0.00004  -0.00019  -0.00497  -0.00515  -3.13086
   D130       0.01376  -0.00004  -0.00023  -0.00484  -0.00507   0.00870
   D131       3.14082   0.00001   0.00005   0.00116   0.00121  -3.14116
   D132      -0.00229   0.00001   0.00006   0.00226   0.00232   0.00004
   D133      -0.00531   0.00002   0.00009   0.00278   0.00287  -0.00244
   D134       3.13477   0.00002   0.00010   0.00388   0.00398   3.13875
   D135      -3.14007   0.00000  -0.00004  -0.00077  -0.00082  -3.14088
   D136       0.00304  -0.00001  -0.00005  -0.00188  -0.00193   0.00111
   D137       0.00362   0.00000   0.00000  -0.00091  -0.00090   0.00272
   D138      -3.13645   0.00000  -0.00001  -0.00201  -0.00202  -3.13847
         Item               Value     Threshold  Converged?
 Maximum Force            0.001117     0.000450     NO 
 RMS     Force            0.000230     0.000300     YES
 Maximum Displacement     0.835130     0.001800     NO 
 RMS     Displacement     0.131294     0.001200     NO 
 Predicted change in Energy=-3.296681D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.027185    1.384286    1.530362
      2          9           0       -7.236306   -0.022414   -2.853608
      3          8           0        5.310480   -2.058290   -0.112390
      4          8           0        4.094794    2.304687    0.383551
      5          8           0        1.482123    2.970079    0.846072
      6          8           0       -0.946189    2.084506    1.261464
      7          8           0       -1.818572   -2.039604    0.775874
      8          7           0        4.583640    0.218807   -0.419280
      9          7           0        2.005571   -0.662997    0.457366
     10          7           0       -2.687797   -0.112992    1.661040
     11          6           0        4.248243   -1.189352   -0.535555
     12          6           0        5.898469    0.641483   -0.894138
     13          6           0        6.995551   -0.356886   -0.491910
     14          6           0        3.068695   -1.634704    0.374553
     15          6           0        6.556495   -1.784582   -0.749122
     16          6           0        3.720357    1.129473    0.170916
     17          6           0        2.323722    0.708440    0.495842
     18          6           0        5.931210    0.873247   -2.407118
     19          6           0        0.724579   -1.071806    0.675660
     20          6           0        1.333577    1.627702    0.776257
     21          6           0       -0.319278   -0.204474    0.936424
     22          6           0       -0.087717    1.224059    1.023953
     23          6           0       -1.657303   -0.835116    1.098104
     24          6           0       -4.009305   -0.665869    1.755565
     25          6           0       -4.863939   -0.465098    0.536132
     26          6           0       -5.843571    0.547728    0.480547
     27          6           0       -4.698183   -1.309345   -0.565468
     28          6           0       -6.651219    0.703005   -0.660291
     29          6           0       -5.484068   -1.173430   -1.703872
     30          6           0       -6.464519   -0.163085   -1.749545
     31          1           0        4.022814   -1.411312   -1.623690
     32          1           0        6.131701    1.632788   -0.393377
     33          1           0        7.227359   -0.230323    0.597685
     34          1           0        7.924952   -0.132249   -1.072285
     35          1           0        2.663891   -2.597857   -0.044651
     36          1           0        3.474411   -1.836710    1.409362
     37          1           0        6.464575   -1.987027   -1.849572
     38          1           0        7.259878   -2.525049   -0.283436
     39          1           0        5.157770    1.618922   -2.709094
     40          1           0        6.935600    1.271895   -2.687684
     41          1           0        5.752296   -0.074666   -2.967450
     42          1           0        0.535252   -2.167202    0.624006
     43          1           0        2.411355    3.231007    0.712515
     44          1           0       -2.601341    0.878704    1.728973
     45          1           0       -4.514159   -0.190011    2.646026
     46          1           0       -3.917877   -1.776540    1.943582
     47          1           0       -3.917997   -2.090785   -0.518763
     48          1           0       -7.414296    1.492671   -0.697341
     49          1           0       -5.348936   -1.841014   -2.566291
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760249   0.000000
     3  O   11.962133  13.003112   0.000000
     4  O   10.228234  12.012011   4.556251   0.000000
     5  O    7.705369   9.932454   6.392141   2.735456   0.000000
     6  O    5.136062   7.806311   7.628640   5.121594   2.617917
     7  O    5.477655   6.825983   7.184202   7.348107   5.999704
     8  N   10.851225  12.070430   2.409906   2.287883   4.334747
     9  N    8.358699   9.837946   3.632340   3.630076   3.691115
    10  N    3.662027   6.409305   8.420313   7.313049   5.249546
    11  C   10.792407  11.774123   1.436130   3.616160   5.182777
    12  C   12.192259  13.296714   2.871522   2.766221   5.287230
    13  C   13.293341  14.430358   2.424515   4.032964   6.576989
    14  C    9.653250  10.918496   2.332839   4.070843   4.893217
    15  C   13.175233  14.063266   1.425796   4.905614   7.134472
    16  C    9.845182  11.424668   3.573596   1.251617   2.975459
    17  C    8.441839  10.156136   4.116487   2.386904   2.438434
    18  C   12.600323  13.205493   3.774254   3.634457   5.896976
    19  C    7.235277   8.771126   4.756539   4.779580   4.115793
    20  C    7.403293   9.452073   5.494724   2.869991   1.352374
    21  C    5.954589   7.889409   6.019204   5.107405   3.651164
    22  C    5.963171   8.227484   6.419161   4.367066   2.354703
    23  C    4.920210   6.884896   7.177148   6.592083   4.939537
    24  C    2.885428   5.663218   9.606586   8.739740   6.648540
    25  C    2.400386   4.161062  10.318801   9.378373   7.222812
    26  C    1.354863   3.658054  11.469776  10.092938   7.724453
    27  C    3.662566   3.651554  10.046868   9.553968   7.648666
    28  C    2.377503   2.383107  12.288498  10.914750   8.576713
    29  C    4.158985   2.391039  10.947058  10.402367   8.496982
    30  C    3.652862   1.354400  12.038384  11.051655   8.927657
    31  H   10.897977  11.410939   2.088227   4.224080   5.634840
    32  H   12.312638  13.692919   3.791756   2.281240   4.994313
    33  H   13.385058  14.871188   2.742279   4.035479   6.581186
    34  H   14.273605  15.265940   3.386221   4.767413   7.403687
    35  H    9.688805  10.608348   2.701880   5.125015   5.761239
    36  H   10.033433  11.669792   2.394991   4.311419   5.233711
    37  H   13.372875  13.877389   2.086819   5.387162   7.527564
    38  H   13.968494  14.933463   2.011783   5.812829   8.053240
    39  H   11.963748  12.503119   4.504230   3.341354   5.289160
    40  H   13.632254  14.231855   4.512570   4.309214   6.716522
    41  H   12.693109  12.989206   3.504473   4.431460   6.484427
    42  H    7.516658   8.780150   4.832902   5.720660   5.228531
    43  H    8.676879  10.787926   6.087861   1.949423   0.974368
    44  H    3.468641   6.579890   8.637909   6.977235   4.672049
    45  H    2.452013   6.138741  10.374144   9.244262   7.012945
    46  H    3.822402   6.091138   9.458804   9.126500   7.272890
    47  H    4.552329   4.554211   9.237477   9.183635   7.525717
    48  H    2.626496   2.641335  13.223896  11.588220   9.149378
    49  H    5.257865   2.636668  10.940384  10.727183   9.025198
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.243245   0.000000
     8  N    6.073282   6.893268   0.000000
     9  N    4.111962   4.076833   2.862260   0.000000
    10  N    2.832288   2.291484   7.570444   4.876375   0.000000
    11  C    6.397620   6.264904   1.452213   2.508490   7.354741
    12  C    7.319718   8.338459   1.460452   4.322370   8.990112
    13  C    8.491522   9.062427   2.480727   5.088686   9.922796
    14  C    5.544225   4.920405   2.522050   1.442674   6.091621
    15  C    8.677705   8.516595   2.830992   4.839884   9.698454
    16  C    4.886516   6.410051   1.386688   2.497097   6.695418
    17  C    3.629332   4.978831   2.486850   1.408382   5.210350
    18  C    7.888236   8.869908   2.489123   5.096661   9.581746
    19  C    3.618969   2.722920   4.213897   1.362247   3.678941
    20  C    2.375169   4.835822   3.738611   2.408437   4.470380
    21  C    2.395433   2.375155   5.104479   2.417573   2.478572
    22  C    1.238448   3.702553   4.991496   2.874692   2.992323
    23  C    3.009412   1.257232   6.508654   3.722474   1.378505
    24  C    4.146249   2.765186   8.907936   6.153378   1.435616
    25  C    4.730259   3.436685   9.520362   6.872811   2.474872
    26  C    5.191903   4.793967  10.471132   7.942003   3.433515
    27  C    5.378974   3.259546   9.407915   6.812068   3.229590
    28  C    6.176491   5.739246  11.247871   8.834881   4.665098
    29  C    6.324532   4.509464  10.244377   7.811926   4.501810
    30  C    6.676062   5.611050  11.134508   8.767142   5.089030
    31  H    6.725760   6.346216   2.102954   2.993333   7.583362
    32  H    7.282793   8.835183   2.096785   4.797848   9.222359
    33  H    8.520911   9.226815   2.867958   5.241562   9.972702
    34  H    9.437030  10.099008   3.422575   6.136823  10.959100
    35  H    6.055009   4.591011   3.429195   2.104540   6.142026
    36  H    5.910965   5.334617   2.966391   2.107461   6.403697
    37  H    9.009736   8.689434   3.232546   5.192084   9.980095
    38  H    9.538042   9.152926   3.835289   5.623502  10.418984
    39  H    7.296603   8.613894   2.744667   5.016969   9.146065
    40  H    8.853175   9.979869   3.433127   6.159572  10.650778
    41  H    8.210690   8.671303   2.818696   5.110131   9.625983
    42  H    4.547312   2.362168   4.813619   2.110033   3.960210
    43  H    3.590114   6.758376   3.882413   3.923395   6.171174
    44  H    2.100488   3.168225   7.528241   5.021699   0.997774
    45  H    4.452061   3.766251   9.609016   6.893535   2.076470
    46  H    4.919745   2.416573   9.046564   6.207741   2.088138
    47  H    5.425301   2.467040   8.810332   6.170904   3.190077
    48  H    6.784068   6.779340  12.068576   9.732119   5.520861
    49  H    7.031756   4.865489  10.368635   8.038594   5.285646
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.490740   0.000000
    13  C    2.870994   1.536918   0.000000
    14  C    1.554981   3.846846   4.219452   0.000000
    15  C    2.393311   2.517900   1.515666   3.667404   0.000000
    16  C    2.480870   2.473185   3.657253   2.847246   4.169156
    17  C    2.892953   3.836059   4.892500   2.461711   5.067688
    18  C    3.254142   1.530978   2.512781   4.713969   3.194368
    19  C    3.727877   5.671751   6.418677   2.429486   6.045601
    20  C    4.260507   4.959948   6.132274   3.716894   6.422565
    21  C    4.898872   6.536587   7.454534   3.720164   7.253554
    22  C    5.201650   6.312914   7.414169   4.307805   7.506082
    23  C    6.137572   7.952299   8.810716   4.847466   8.472319
    24  C    8.585474  10.338960  11.236257   7.276258  10.916094
    25  C    9.203528  10.913277  11.904456   8.020023  11.568026
    26  C   10.290511  11.822607  12.907635   9.176205  12.677278
    27  C    8.947281  10.779740  11.732689   7.830319  11.266204
    28  C   11.063220  12.552017  13.688902  10.050498  13.440226
    29  C    9.802199  11.554728  12.564891   8.813761  12.093809
    30  C   10.830063  12.418636  13.520084   9.877228  13.159669
    31  H    1.133192   2.874769   3.351105   2.225584   2.706240
    32  H    3.395895   1.134832   2.171347   4.544032   3.461997
    33  H    3.328528   2.179800   1.121147   4.395061   2.163254
    34  H    3.863125   2.176472   1.118519   5.285257   2.169635
    35  H    2.176015   4.655905   4.897476   1.125727   4.038571
    36  H    2.191025   4.162165   4.266514   1.129709   3.763112
    37  H    2.697231   2.853489   2.186902   4.074661   1.122686
    38  H    3.304178   3.500474   2.194142   4.334937   1.122453
    39  H    3.665777   2.190454   3.492444   4.945624   4.169145
    40  H    4.232173   2.165610   2.734583   5.725257   3.639203
    41  H    3.069009   2.198376   2.784534   4.561186   2.914023
    42  H    4.010869   6.241600   6.801321   2.600791   6.187668
    43  H    4.946858   4.631083   5.944616   4.921531   6.668935
    44  H    7.504781   8.898525   9.927705   6.348306   9.853933
    45  H    9.375544  11.029368  11.930964   8.046515  11.688843
    46  H    8.554322  10.500483  11.271643   7.161994  10.814952
    47  H    8.215859  10.196529  11.050459   7.058320  10.481498
    48  H   11.968051  13.341400  14.529513  10.991931  14.350124
    49  H    9.831297  11.638858  12.605239   8.918949  12.043445
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494468   0.000000
    18  C    3.405846   4.633391   0.000000
    19  C    3.751677   2.399764   6.355766   0.000000
    20  C    2.512248   1.379878   5.642811   2.769177   0.000000
    21  C    4.322507   2.830719   7.170032   1.381991   2.472741
    22  C    3.903594   2.521864   6.937060   2.460108   1.498118
    23  C    5.799871   4.312057   8.531741   2.430605   3.887726
    24  C    8.092098   6.601731  10.886260   4.872437   5.896262
    25  C    8.738774   7.282945  11.268946   5.623086   6.545737
    26  C    9.586606   8.168888  12.128068   6.767684   7.263968
    27  C    8.795562   7.382749  11.006334   5.568050   6.841681
    28  C   10.413566   9.049101  12.704248   7.703059   8.165518
    29  C    9.671589   8.327170  11.618607   6.649797   7.776738
    30  C   10.444643   9.112326  12.456343   7.641369   8.390285
    31  H    3.125329   3.445676   3.078140   4.034927   4.714589
    32  H    2.527120   4.018188   2.161539   6.139596   4.938630
    33  H    3.785530   4.993727   3.453507   6.557463   6.182298
    34  H    4.562468   5.877037   2.601501   7.468832   7.068293
    35  H    3.880152   3.367409   5.320262   2.570721   4.505438
    36  H    3.223737   2.938774   5.286327   2.947027   4.121425
    37  H    4.617973   5.469294   2.962516   6.337348   6.803557
    38  H    5.107854   5.952173   4.221823   6.763277   7.313640
    39  H    3.255791   4.374063   1.115989   6.192719   5.174186
    40  H    4.304610   5.632206   1.116439   7.441895   6.596071
    41  H    3.927858   4.935866   1.115581   6.288440   6.036429
    42  H    4.606327   3.388859   6.895535   1.112837   3.880954
    43  H    2.534415   2.533372   5.261228   4.621772   1.932940
    44  H    6.515696   5.079945   9.482178   3.996962   4.117310
    45  H    8.699107   7.224065  11.652061   5.666064   6.402822
    46  H    8.362408   6.872309  11.088484   4.863813   6.366261
    47  H    8.318062   6.915499  10.457449   4.900865   6.563783
    48  H   11.174358   9.842138  13.468837   8.643088   8.872147
    49  H    9.928151   8.645580  11.603200   6.927447   8.237754
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449824   0.000000
    23  C    1.488005   2.590231   0.000000
    24  C    3.807910   4.414288   2.448023   0.000000
    25  C    4.569694   5.089550   3.276468   1.502572   0.000000
    26  C    5.593876   5.820873   4.451795   2.542247   1.410172
    27  C    4.759331   5.495525   3.498474   2.505156   1.397766
    28  C    6.592912   6.796156   5.513345   3.832738   2.447501
    29  C    5.880910   6.504582   4.754962   3.794766   2.429797
    30  C    6.706723   7.090844   5.627616   4.308904   2.806668
    31  H    5.183088   5.554427   6.324863   8.745856   9.194267
    32  H    6.838057   6.391952   8.305639  10.617994  11.232507
    33  H    7.554279   7.470426   8.919271  11.304557  12.093734
    34  H    8.485720   8.392655   9.850087  12.276318  12.893934
    35  H    3.948428   4.829110   4.804774   7.176691   7.845648
    36  H    4.156914   4.712282   5.237800   7.582660   8.495406
    37  H    7.547180   7.842241   8.716685  11.155476  11.676604
    38  H    8.019771   8.351780   9.180449  11.602093  12.324854
    39  H    6.827344   6.450325   8.183048  10.449341  10.738216
    40  H    8.243001   7.943898   9.623391  11.970311  12.354726
    41  H    7.219493   7.191921   8.485821  10.860260  11.186240
    42  H    2.163360   3.471124   2.608931   4.918072   5.661815
    43  H    4.394204   3.220279   5.765068   7.582776   8.162243
    44  H    2.647494   2.633368   2.055817   2.090162   2.889295
    45  H    4.529898   4.921799   3.312680   1.128822   2.156309
    46  H    4.054094   4.951711   2.590620   1.130177   2.143788
    47  H    4.315845   5.295206   3.049869   2.685384   2.156494
    48  H    7.475879   7.530854   6.464146   4.719110   3.443637
    49  H    6.343874   7.068589   5.297904   4.674828   3.428323
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.419665   0.000000
    28  C    1.406384   2.805867   0.000000
    29  C    2.804160   1.389983   2.443831   0.000000
    30  C    2.421599   2.415759   1.404081   1.408604   0.000000
    31  H   10.276731   8.785558  10.923985   9.510196  10.562105
    32  H   12.056045  11.223732  12.819469  12.021579  12.795668
    33  H   13.094590  12.030618  13.966693  12.952490  13.891779
    34  H   13.872486  12.688024  14.605894  13.464204  14.405433
    35  H    9.085562   7.492106   9.901816   8.436305   9.600137
    36  H    9.662972   8.424331  10.642461   9.507182  10.562293
    37  H   12.780645  11.256791  13.441529  11.977197  13.057497
    38  H   13.480578  12.023007  14.285691  12.893901  14.003122
    39  H   11.504380  10.502842  12.020346  11.047915  11.797198
    40  H   13.185951  12.104194  13.749022  12.696285  13.509347
    41  H   12.113636  10.793816  12.640211  11.360449  12.277690
    42  H    6.934033   5.435036   7.844289   6.529841   7.658135
    43  H    8.683179   8.531915   9.508188   9.358189   9.816453
    44  H    3.490009   3.801153   4.705418   4.930091   5.301844
    45  H    2.645920   3.405945   4.036859   4.563929   4.808915
    46  H    3.354250   2.668798   4.516576   4.015049   4.767369
    47  H    3.415875   1.105224   3.910983   2.167626   3.422809
    48  H    2.178879   3.904607   1.098741   3.441944   2.179619
    49  H    3.903072   2.170126   3.435230   1.098952   2.174176
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.902258   0.000000
    33  H    4.074107   2.377783   0.000000
    34  H    4.143275   2.606151   1.812472   0.000000
    35  H    2.397483   5.481393   5.181028   5.900340   0.000000
    36  H    3.111450   4.727418   4.162201   5.373181   1.830421
    37  H    2.518862   3.915912   3.107558   2.485373   4.251594
    38  H    3.676312   4.309580   2.458292   2.605781   4.602762
    39  H    3.412997   2.512226   4.317140   3.661017   5.576730
    40  H    4.100732   2.457711   3.624284   2.357955   6.340986
    41  H    2.565817   3.112105   3.861376   2.883644   4.944440
    42  H    4.217416   6.840704   6.966813   7.850229   2.272370
    43  H    5.441119   4.197413   5.931937   6.700504   5.883258
    44  H    7.769425   9.018816   9.955556  10.939466   6.553998
    45  H    9.622991  11.220290  11.918916  12.983091   8.035040
    46  H    8.712830  10.866412  11.332189  12.330926   6.924399
    47  H    8.046057  10.718075  11.354590  12.016559   6.618395
    48  H   11.836331  13.550131  14.799454  15.429630  10.896250
    49  H    9.428831  12.189909  13.067833  13.466553   8.434268
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.425419   0.000000
    38  H    4.203468   1.837051   0.000000
    39  H    5.633541   3.930571   5.241676   0.000000
    40  H    6.199117   3.397774   4.505812   1.811509   0.000000
    41  H    5.239279   2.326825   3.934604   1.813408   1.814305
    42  H    3.060173   6.427124   6.795005   6.841927   7.984931
    43  H    5.224695   7.086661   7.591592   4.674293   5.989012
    44  H    6.662611  10.159195  10.624451   8.969290  10.517352
    45  H    8.249739  11.998844  12.355650  11.202489  12.715448
    46  H    7.411810  11.055661  11.422000  10.749136  12.187680
    47  H    7.643946  10.468028  11.188782  10.046344  11.567731
    48  H   11.579590  14.354755  15.219881  12.732632  14.488952
    49  H    9.677670  11.836134  12.832051  11.062659  12.673388
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.670443   0.000000
    43  H    5.969212   5.715616   0.000000
    44  H    9.630605   4.509625   5.629711   0.000000
    45  H   11.701475   5.787435   7.962699   2.375292   0.000000
    46  H   10.978472   4.660929   8.163960   2.971472   1.834681
    47  H   10.177198   4.598172   8.360515   3.950160   3.739550
    48  H   13.452475   8.850760  10.077347   5.424803   4.735009
    49  H   11.248034   6.701349   9.833519   5.778879   5.530905
                   46         47         48         49
    46  H    0.000000
    47  H    2.482316   0.000000
    48  H    5.466915   5.009706   0.000000
    49  H    4.731918   2.510448   4.344208   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.135356    1.797219   -0.620280
      2          9           0        7.244345   -1.442933    2.686006
      3          8           0       -5.252232   -1.855977   -0.884130
      4          8           0       -4.003639    2.248472    0.650124
      5          8           0       -1.378359    3.013648    0.578512
      6          8           0        1.053533    2.374185   -0.149829
      7          8           0        1.893979   -1.541633   -1.551668
      8          7           0       -4.520179    0.031197    0.423662
      9          7           0       -1.928811   -0.400172   -0.712676
     10          7           0        2.791714    0.564851   -1.463943
     11          6           0       -4.194650   -1.284162   -0.098626
     12          6           0       -5.842516    0.214574    1.015875
     13          6           0       -6.936051   -0.481811    0.190437
     14          6           0       -2.998494   -1.290716   -1.092173
     15          6           0       -6.509964   -1.879295   -0.212965
     16          6           0       -3.639900    1.097535    0.319090
     17          6           0       -2.238931    0.847237   -0.137060
     18          6           0       -5.905972   -0.256299    2.471260
     19          6           0       -0.645645   -0.685729   -1.069970
     20          6           0       -1.238313    1.780551    0.041133
     21          6           0        0.407986    0.191604   -0.896628
     22          6           0        0.185769    1.510814   -0.337797
     23          6           0        1.745822   -0.318399   -1.301909
     24          6           0        4.112026    0.094466   -1.774602
     25          6           0        4.941769   -0.285001   -0.580762
     26          6           0        5.925272    0.581407   -0.060529
     27          6           0        4.748406   -1.531159    0.022108
     28          6           0        6.709462    0.197189    1.041895
     29          6           0        5.510789   -1.931283    1.113312
     30          6           0        6.495307   -1.062658    1.623587
     31          1           0       -3.993394   -1.973664    0.777848
     32          1           0       -6.059961    1.328359    1.009277
     33          1           0       -7.144150    0.123179   -0.730243
     34          1           0       -7.876311   -0.528183    0.794462
     35          1           0       -2.607649   -2.345192   -1.142987
     36          1           0       -3.383328   -1.001482   -2.114176
     37          1           0       -6.442344   -2.554993    0.681062
     38          1           0       -7.207211   -2.322295   -0.972899
     39          1           0       -5.135203    0.263779    3.088403
     40          1           0       -6.913969   -0.011654    2.884210
     41          1           0       -5.743863   -1.357251    2.549658
     42          1           0       -0.463159   -1.690529   -1.512103
     43          1           0       -2.308831    3.200073    0.799557
     44          1           0        2.711879    1.482821   -1.081178
     45          1           0        4.638031    0.911923   -2.348468
     46          1           0        4.018801   -0.812545   -2.442390
     47          1           0        3.965319   -2.197575   -0.383088
     48          1           0        7.475690    0.875529    1.441872
     49          1           0        5.354011   -2.912733    1.582218
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3611592      0.0551651      0.0534290
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.3241130041 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330401544169     A.U. after   15 cycles
             Convg  =    0.7539D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000056798   -0.000291123   -0.000432612
      2        9           0.000343404   -0.000071351    0.000474497
      3        8           0.000218223    0.000426089   -0.000280745
      4        8          -0.000027731   -0.000366638   -0.000509837
      5        8           0.000889981    0.001153516   -0.000027145
      6        8          -0.000808825    0.001013199    0.000613427
      7        8           0.000731041    0.000817081    0.000268790
      8        7          -0.001501174   -0.000205140    0.000688281
      9        7           0.000076378    0.001025562   -0.000036526
     10        7           0.002671824    0.000796140    0.000057201
     11        6           0.000659301    0.002052266   -0.000259602
     12        6          -0.001330193    0.000255926    0.000349943
     13        6          -0.000649801   -0.000310250    0.000081952
     14        6           0.001572675   -0.000641649    0.000190738
     15        6          -0.000591606    0.000227065    0.000088240
     16        6           0.002021112   -0.002083035   -0.000534893
     17        6           0.001003903   -0.000005497   -0.000782120
     18        6           0.000042000   -0.000237197    0.000695768
     19        6          -0.001814100    0.000451967    0.000225898
     20        6          -0.000144117   -0.000916698    0.000264462
     21        6          -0.000960086   -0.001110779    0.000341364
     22        6          -0.000439738   -0.001485874   -0.000979329
     23        6           0.001984677   -0.000328653   -0.000665615
     24        6          -0.001896383   -0.000496902    0.000502405
     25        6          -0.001341515    0.000370157   -0.000706855
     26        6          -0.000004754   -0.000458300   -0.000270853
     27        6          -0.000576442    0.000336053   -0.000694768
     28        6           0.000469287   -0.000590669   -0.000035661
     29        6          -0.000187375    0.000643022    0.000516193
     30        6           0.000164770    0.000032379    0.000385067
     31        1          -0.000023193    0.000102103    0.000136367
     32        1           0.000078381   -0.000085552   -0.000004371
     33        1           0.000004182   -0.000003281    0.000044101
     34        1           0.000216727   -0.000069790   -0.000290435
     35        1           0.000186642   -0.000431523   -0.000227685
     36        1           0.000202914   -0.000061201   -0.000015434
     37        1          -0.000063424    0.000086488   -0.000069320
     38        1           0.000167975   -0.000075091    0.000220854
     39        1          -0.000193095    0.000169213   -0.000019160
     40        1           0.000071726   -0.000022053    0.000075601
     41        1          -0.000037761   -0.000253239    0.000040423
     42        1          -0.000482482   -0.000202894    0.000064518
     43        1          -0.000292305    0.000892220    0.000124962
     44        1          -0.000185254   -0.000047690    0.000217855
     45        1           0.000050191    0.000258186   -0.000055889
     46        1          -0.000343002   -0.000175207    0.000377506
     47        1           0.000080278   -0.000079890   -0.000074445
     48        1          -0.000045099    0.000049780   -0.000008446
     49        1          -0.000024937   -0.000051245   -0.000064666
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002671824 RMS     0.000669982

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003220216 RMS     0.000503750
 Search for a local minimum.
 Step number  16 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   14   15   16
 DE= -2.46D-04 DEPred=-3.30D-04 R= 7.46D-01
 SS=  1.41D+00  RLast= 5.40D-01 DXNew= 9.0874D-01 1.6210D+00
 Trust test= 7.46D-01 RLast= 5.40D-01 DXMaxT set to 9.09D-01
     Eigenvalues ---    0.00084   0.00149   0.00292   0.00524   0.00689
     Eigenvalues ---    0.00944   0.01029   0.01146   0.01170   0.01287
     Eigenvalues ---    0.01412   0.01566   0.01578   0.01598   0.01635
     Eigenvalues ---    0.01728   0.01904   0.01971   0.02038   0.02130
     Eigenvalues ---    0.02155   0.02155   0.02155   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02188   0.02265   0.02422   0.03107
     Eigenvalues ---    0.03457   0.03907   0.03921   0.04412   0.04725
     Eigenvalues ---    0.04791   0.04842   0.04985   0.05053   0.05153
     Eigenvalues ---    0.05317   0.05487   0.05559   0.05759   0.05770
     Eigenvalues ---    0.06034   0.06188   0.06369   0.06704   0.08007
     Eigenvalues ---    0.08117   0.08620   0.09601   0.10350   0.10396
     Eigenvalues ---    0.11662   0.12111   0.13446   0.14871   0.15317
     Eigenvalues ---    0.15477   0.15802   0.15971   0.15986   0.15999
     Eigenvalues ---    0.16001   0.16008   0.16072   0.17082   0.17875
     Eigenvalues ---    0.19727   0.20494   0.21440   0.22365   0.22648
     Eigenvalues ---    0.22726   0.23510   0.23554   0.24124   0.24510
     Eigenvalues ---    0.24706   0.24884   0.24989   0.25004   0.25065
     Eigenvalues ---    0.25096   0.25158   0.25351   0.25811   0.28152
     Eigenvalues ---    0.28716   0.29457   0.30017   0.31048   0.31957
     Eigenvalues ---    0.32540   0.33233   0.33777   0.33869   0.33914
     Eigenvalues ---    0.33937   0.34003   0.34063   0.34112   0.34199
     Eigenvalues ---    0.34213   0.34243   0.34257   0.34335   0.34370
     Eigenvalues ---    0.35107   0.35203   0.35289   0.35332   0.35939
     Eigenvalues ---    0.37124   0.37793   0.38796   0.40427   0.41359
     Eigenvalues ---    0.42171   0.42541   0.42895   0.43956   0.44382
     Eigenvalues ---    0.46398   0.46462   0.46915   0.47182   0.48407
     Eigenvalues ---    0.50726   0.52399   0.54207   0.57101   0.57279
     Eigenvalues ---    0.66529   0.71156   0.87145   0.91823   0.98550
     Eigenvalues ---    1.738811000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-6.96130445D-05.
 DIIS coeffs:      0.30100      2.62220     -3.42536      1.31519      0.18698
 Iteration  1 RMS(Cart)=  0.13245655 RMS(Int)=  0.00917939
 Iteration  2 RMS(Cart)=  0.03169110 RMS(Int)=  0.00046496
 Iteration  3 RMS(Cart)=  0.00086044 RMS(Int)=  0.00001212
 Iteration  4 RMS(Cart)=  0.00000061 RMS(Int)=  0.00001212
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56032  -0.00052  -0.00114   0.00007  -0.00107   2.55925
    R2        2.55945  -0.00059  -0.00089   0.00011  -0.00078   2.55866
    R3        2.71389  -0.00042  -0.00212   0.00016  -0.00196   2.71194
    R4        2.69436  -0.00087  -0.00105  -0.00008  -0.00112   2.69324
    R5        2.36521  -0.00036   0.00046  -0.00003   0.00043   2.36564
    R6        3.68388   0.00036   0.00071   0.00194   0.00264   3.68651
    R7        2.55562   0.00196   0.00188   0.00006   0.00194   2.55756
    R8        1.84129   0.00020  -0.00027  -0.00013  -0.00040   1.84089
    R9        2.34033   0.00136   0.00092   0.00002   0.00094   2.34127
   R10        3.96935  -0.00012   0.00170   0.00091   0.00261   3.97195
   R11        2.37582  -0.00095  -0.00155   0.00001  -0.00154   2.37429
   R12        2.74428  -0.00197  -0.00385   0.00023  -0.00364   2.74065
   R13        2.75985  -0.00165  -0.00323   0.00027  -0.00297   2.75689
   R14        2.62046  -0.00322  -0.00606   0.00072  -0.00535   2.61511
   R15        2.72626   0.00162   0.00323  -0.00014   0.00309   2.72935
   R16        2.66146  -0.00006   0.00089  -0.00004   0.00086   2.66232
   R17        2.57427   0.00153   0.00111  -0.00014   0.00097   2.57524
   R18        2.60500   0.00081   0.00052   0.00013   0.00066   2.60565
   R19        2.71292   0.00319   0.00400   0.00026   0.00426   2.71718
   R20        1.88552  -0.00013   0.00009  -0.00003   0.00006   1.88558
   R21        2.93849  -0.00042   0.00016   0.00017   0.00033   2.93882
   R22        2.14142  -0.00015  -0.00032   0.00017  -0.00015   2.14127
   R23        2.90435  -0.00033   0.00012   0.00001   0.00013   2.90449
   R24        2.89313  -0.00084  -0.00142   0.00002  -0.00140   2.89173
   R25        2.14452  -0.00006  -0.00026   0.00000  -0.00026   2.14426
   R26        2.86419  -0.00066  -0.00099   0.00010  -0.00088   2.86332
   R27        2.11866   0.00004  -0.00022   0.00012  -0.00010   2.11856
   R28        2.11369   0.00032   0.00101   0.00010   0.00110   2.11480
   R29        2.12732   0.00039   0.00067   0.00002   0.00069   2.12801
   R30        2.13484   0.00007  -0.00101   0.00015  -0.00086   2.13398
   R31        2.12157   0.00006   0.00000   0.00011   0.00011   2.12168
   R32        2.12113   0.00025   0.00049   0.00021   0.00070   2.12183
   R33        2.82414  -0.00088  -0.00124   0.00026  -0.00098   2.82316
   R34        2.60759   0.00050   0.00060   0.00014   0.00076   2.60835
   R35        2.10891   0.00025   0.00087   0.00004   0.00091   2.10983
   R36        2.10976   0.00004   0.00002   0.00000   0.00002   2.10979
   R37        2.10814   0.00020   0.00061   0.00007   0.00068   2.10882
   R38        2.61158  -0.00080  -0.00074  -0.00003  -0.00077   2.61081
   R39        2.10296   0.00028   0.00091   0.00013   0.00104   2.10400
   R40        2.83103   0.00106   0.00257   0.00001   0.00258   2.83362
   R41        2.73977   0.00007  -0.00102   0.00012  -0.00091   2.73886
   R42        2.81192  -0.00195  -0.00315   0.00003  -0.00312   2.80880
   R43        2.83945   0.00133   0.00145   0.00015   0.00160   2.84105
   R44        2.13316   0.00004   0.00181  -0.00012   0.00169   2.13486
   R45        2.13572   0.00021  -0.00173   0.00017  -0.00157   2.13416
   R46        2.66484  -0.00080   0.00072  -0.00013   0.00059   2.66543
   R47        2.64140   0.00003  -0.00277   0.00043  -0.00235   2.63905
   R48        2.65768  -0.00080  -0.00245   0.00017  -0.00228   2.65540
   R49        2.62669  -0.00064   0.00045   0.00010   0.00055   2.62723
   R50        2.08857   0.00011  -0.00322   0.00031  -0.00291   2.08566
   R51        2.65333  -0.00097  -0.00043   0.00005  -0.00038   2.65294
   R52        2.07632   0.00007   0.00027   0.00007   0.00034   2.07666
   R53        2.66188  -0.00084  -0.00167   0.00004  -0.00164   2.66024
   R54        2.07672   0.00008   0.00036   0.00007   0.00043   2.07715
    A1        1.98084  -0.00014  -0.00029   0.00010  -0.00018   1.98066
    A2        1.94281   0.00128   0.00552   0.00014   0.00568   1.94848
    A3        2.05164   0.00014   0.00584  -0.00050   0.00538   2.05702
    A4        2.12597   0.00085  -0.00260   0.00008  -0.00240   2.12357
    A5        2.10458  -0.00099  -0.00262   0.00010  -0.00243   2.10215
    A6        2.08401  -0.00072  -0.00042  -0.00004  -0.00045   2.08356
    A7        2.09442   0.00098   0.00176   0.00009   0.00180   2.09623
    A8        2.09471  -0.00026  -0.00018   0.00004  -0.00013   2.09458
    A9        2.10979   0.00144   0.00373   0.00176   0.00548   2.11528
   A10        2.07566  -0.00036   0.00400  -0.00013   0.00388   2.07953
   A11        2.04659  -0.00100  -0.00866  -0.00045  -0.00911   2.03749
   A12        1.97391   0.00022   0.00105   0.00026   0.00129   1.97520
   A13        1.78782  -0.00039   0.00081  -0.00021   0.00060   1.78842
   A14        1.88764   0.00003   0.00045  -0.00013   0.00033   1.88797
   A15        1.98892   0.00003  -0.00925   0.00066  -0.00856   1.98036
   A16        1.88889   0.00000   0.00608  -0.00040   0.00568   1.89457
   A17        1.93372   0.00010   0.00084  -0.00020   0.00063   1.93435
   A18        1.94932   0.00011  -0.00170   0.00022  -0.00149   1.94783
   A19        1.96534  -0.00018   0.00233  -0.00041   0.00192   1.96726
   A20        1.86959   0.00008  -0.00088   0.00001  -0.00086   1.86872
   A21        1.91953  -0.00010  -0.00167   0.00015  -0.00151   1.91802
   A22        1.88099  -0.00004   0.00053   0.00008   0.00062   1.88161
   A23        1.87491   0.00014   0.00148  -0.00005   0.00143   1.87633
   A24        1.93981  -0.00015   0.00039   0.00009   0.00048   1.94029
   A25        1.90562   0.00002   0.00014   0.00009   0.00023   1.90585
   A26        1.90379   0.00012  -0.00072   0.00016  -0.00056   1.90323
   A27        1.90832   0.00008   0.00064  -0.00015   0.00049   1.90881
   A28        1.91965  -0.00009  -0.00144  -0.00011  -0.00155   1.91811
   A29        1.88578   0.00002   0.00102  -0.00009   0.00093   1.88671
   A30        1.98197  -0.00060  -0.00763   0.00049  -0.00710   1.97487
   A31        1.90992   0.00032   0.00295  -0.00007   0.00287   1.91279
   A32        1.90976   0.00039   0.00244  -0.00026   0.00218   1.91193
   A33        1.87535   0.00006   0.00003  -0.00009  -0.00007   1.87527
   A34        1.89116  -0.00011   0.00143  -0.00005   0.00137   1.89253
   A35        1.89363  -0.00007   0.00101  -0.00003   0.00098   1.89461
   A36        1.93713  -0.00025  -0.00136   0.00040  -0.00095   1.93618
   A37        1.90876   0.00006   0.00031   0.00010   0.00041   1.90917
   A38        1.80875   0.00014  -0.00019   0.00003  -0.00017   1.80858
   A39        1.93897   0.00001  -0.00001  -0.00016  -0.00017   1.93880
   A40        1.94923  -0.00004  -0.00045  -0.00024  -0.00069   1.94854
   A41        1.91667   0.00009   0.00173  -0.00011   0.00162   1.91828
   A42        2.09751  -0.00006  -0.00289   0.00049  -0.00241   2.09510
   A43        2.10270  -0.00028   0.00022  -0.00021   0.00003   2.10272
   A44        2.08210   0.00033   0.00300  -0.00038   0.00264   2.08475
   A45        2.07089  -0.00004   0.00175  -0.00017   0.00158   2.07247
   A46        2.08538   0.00018  -0.00084  -0.00005  -0.00089   2.08449
   A47        2.12596  -0.00014  -0.00056   0.00018  -0.00038   2.12559
   A48        1.93236  -0.00001  -0.00101  -0.00014  -0.00115   1.93121
   A49        1.89826  -0.00009   0.00092  -0.00007   0.00085   1.89911
   A50        1.94369  -0.00022  -0.00106  -0.00005  -0.00111   1.94258
   A51        1.89327   0.00008   0.00010   0.00011   0.00020   1.89347
   A52        1.89725   0.00012   0.00090   0.00010   0.00101   1.89826
   A53        1.89807   0.00012   0.00019   0.00005   0.00025   1.89832
   A54        2.15576   0.00006   0.00091   0.00004   0.00097   2.15673
   A55        2.03526   0.00044   0.00227  -0.00013   0.00213   2.03738
   A56        2.09210  -0.00050  -0.00316   0.00008  -0.00309   2.08902
   A57        2.20550  -0.00013   0.00042   0.00025   0.00069   2.20619
   A58        1.94240   0.00036  -0.00074  -0.00026  -0.00103   1.94138
   A59        2.13515  -0.00023   0.00030   0.00001   0.00032   2.13547
   A60        2.10497   0.00033   0.00006  -0.00002   0.00005   2.10502
   A61        2.01941  -0.00073  -0.00168  -0.00003  -0.00173   2.01768
   A62        2.15874   0.00041   0.00162   0.00005   0.00167   2.16041
   A63        2.09688  -0.00024  -0.00193   0.00006  -0.00186   2.09502
   A64        2.19622   0.00032   0.00213  -0.00002   0.00212   2.19834
   A65        1.98999  -0.00008  -0.00015  -0.00006  -0.00018   1.98981
   A66        2.10673   0.00072   0.00106   0.00040   0.00145   2.10818
   A67        2.08694  -0.00065  -0.00036  -0.00039  -0.00076   2.08619
   A68        2.08812  -0.00008  -0.00085  -0.00003  -0.00088   2.08724
   A69        2.00279   0.00113  -0.00333   0.00088  -0.00246   2.00033
   A70        1.87684  -0.00047  -0.00385  -0.00151  -0.00535   1.87149
   A71        1.89120  -0.00006   0.00716   0.00093   0.00807   1.89928
   A72        1.90656  -0.00045  -0.01206  -0.00080  -0.01285   1.89370
   A73        1.88845  -0.00022   0.01258   0.00051   0.01307   1.90152
   A74        1.89571   0.00004  -0.00063  -0.00003  -0.00066   1.89505
   A75        2.12126  -0.00046  -0.01327  -0.00048  -0.01374   2.10752
   A76        2.08455   0.00076   0.01375   0.00056   0.01431   2.09886
   A77        2.07730  -0.00031  -0.00043  -0.00011  -0.00053   2.07677
   A78        2.10258  -0.00008  -0.00504  -0.00008  -0.00513   2.09746
   A79        2.07436  -0.00018   0.00324   0.00001   0.00325   2.07761
   A80        2.10623   0.00026   0.00180   0.00008   0.00188   2.10811
   A81        2.11690  -0.00008  -0.00111  -0.00002  -0.00113   2.11578
   A82        2.06856   0.00012   0.00728   0.00007   0.00734   2.07590
   A83        2.09770  -0.00003  -0.00618  -0.00003  -0.00621   2.09149
   A84        2.07697  -0.00003  -0.00165   0.00007  -0.00157   2.07540
   A85        2.10080   0.00002   0.00120  -0.00002   0.00118   2.10198
   A86        2.10541   0.00001   0.00044  -0.00006   0.00039   2.10580
   A87        2.08315   0.00004   0.00102   0.00008   0.00110   2.08425
   A88        2.11041   0.00001  -0.00038  -0.00008  -0.00046   2.10995
   A89        2.08963  -0.00005  -0.00064   0.00000  -0.00065   2.08898
   A90        2.08582  -0.00004   0.00001   0.00003   0.00004   2.08586
   A91        2.09158  -0.00008  -0.00030   0.00006  -0.00024   2.09134
   A92        2.10579   0.00012   0.00029  -0.00009   0.00020   2.10599
    D1       -0.92366  -0.00019   0.00472   0.00020   0.00495  -0.91872
    D2       -3.07212  -0.00009   0.01486  -0.00061   0.01424  -3.05788
    D3        1.16803  -0.00003   0.01333  -0.00022   0.01311   1.18114
    D4        1.01954   0.00000   0.00262  -0.00094   0.00168   1.02122
    D5       -1.12578   0.00011   0.00332  -0.00107   0.00225  -1.12353
    D6        3.11423  -0.00009   0.00129  -0.00100   0.00029   3.11451
    D7       -0.04803  -0.00003  -0.01358   0.00223  -0.01135  -0.05938
    D8        3.11074   0.00000  -0.01228   0.00202  -0.01027   3.10047
    D9        0.78583   0.00010  -0.00938   0.00041  -0.00898   0.77685
   D10        2.81852  -0.00023  -0.01402   0.00079  -0.01324   2.80527
   D11       -1.30514  -0.00008  -0.01478   0.00068  -0.01410  -1.31924
   D12       -2.30830   0.00008  -0.09645   0.00798  -0.08846  -2.39676
   D13       -0.27562  -0.00025  -0.10108   0.00836  -0.09272  -0.36833
   D14        1.88391  -0.00010  -0.10185   0.00825  -0.09358   1.79033
   D15       -0.72801   0.00002   0.00895  -0.00044   0.00851  -0.71950
   D16        1.44193  -0.00017   0.00721  -0.00038   0.00682   1.44875
   D17       -2.78383  -0.00004   0.00979  -0.00067   0.00912  -2.77471
   D18        2.36673   0.00009   0.09487  -0.00791   0.08697   2.45370
   D19       -1.74652  -0.00009   0.09313  -0.00786   0.08528  -1.66124
   D20        0.31091   0.00003   0.09571  -0.00814   0.08757   0.39849
   D21        3.00922   0.00023   0.07488  -0.00498   0.06989   3.07912
   D22       -0.17713  -0.00020   0.08442  -0.00733   0.07708  -0.10004
   D23       -0.08349   0.00017  -0.01464   0.00284  -0.01182  -0.09531
   D24        3.01335  -0.00025  -0.00511   0.00048  -0.00463   3.00872
   D25       -0.66074   0.00022   0.00626  -0.00083   0.00542  -0.65532
   D26       -2.75594   0.00031   0.00917  -0.00099   0.00817  -2.74777
   D27        1.45456  -0.00003   0.00470  -0.00075   0.00396   1.45852
   D28        2.63260   0.00019  -0.00256  -0.00146  -0.00403   2.62856
   D29        0.53740   0.00027   0.00034  -0.00162  -0.00129   0.53612
   D30       -1.53529  -0.00006  -0.00412  -0.00138  -0.00550  -1.54079
   D31        0.21538  -0.00006  -0.02440   0.00200  -0.02241   0.19297
   D32       -2.97228  -0.00007  -0.01502   0.00105  -0.01398  -2.98625
   D33       -3.07799   0.00008  -0.01541   0.00263  -0.01279  -3.09078
   D34        0.01754   0.00007  -0.00603   0.00168  -0.00436   0.01319
   D35        2.99294  -0.00007   0.01439  -0.00115   0.01325   3.00620
   D36       -0.16092   0.00000   0.01559  -0.00135   0.01425  -0.14668
   D37        0.00403  -0.00006   0.00553  -0.00177   0.00376   0.00780
   D38        3.13335   0.00001   0.00674  -0.00198   0.00475   3.13811
   D39       -0.12365  -0.00013  -0.02638   0.00015  -0.02624  -0.14989
   D40        3.07491   0.00001  -0.02322   0.00064  -0.02259   3.05232
   D41       -2.91796  -0.00020  -0.02168  -0.00360  -0.02527  -2.94323
   D42        0.28060  -0.00006  -0.01853  -0.00311  -0.02163   0.25898
   D43       -1.50515  -0.00031  -0.12410   0.00032  -0.12378  -1.62893
   D44        2.65315  -0.00012  -0.10381   0.00188  -0.10194   2.55122
   D45        0.60708   0.00012  -0.10476   0.00224  -0.10252   0.50456
   D46        1.29473  -0.00012  -0.12639   0.00407  -0.12232   1.17241
   D47       -0.83015   0.00006  -0.10610   0.00562  -0.10047  -0.93063
   D48       -2.87623   0.00030  -0.10705   0.00598  -0.10106  -2.97729
   D49        2.82127   0.00012   0.05159  -0.00366   0.04794   2.86921
   D50       -1.34723   0.00020   0.05054  -0.00349   0.04704  -1.30019
   D51        0.69557   0.00009   0.05248  -0.00361   0.04887   0.74444
   D52        0.68295   0.00009   0.05477  -0.00419   0.05060   0.73355
   D53        2.79764   0.00017   0.05372  -0.00403   0.04970   2.84733
   D54       -1.44274   0.00006   0.05566  -0.00415   0.05153  -1.39122
   D55       -1.45214  -0.00001   0.05289  -0.00400   0.04890  -1.40325
   D56        0.66254   0.00007   0.05184  -0.00384   0.04800   0.71054
   D57        2.70535  -0.00003   0.05378  -0.00396   0.04982   2.75518
   D58        0.78750  -0.00007  -0.00284  -0.00009  -0.00294   0.78456
   D59       -1.31904  -0.00009  -0.00398  -0.00002  -0.00401  -1.32305
   D60        2.90697  -0.00019  -0.00487  -0.00006  -0.00493   2.90204
   D61       -1.40788   0.00015  -0.00338   0.00017  -0.00322  -1.41110
   D62        2.76875   0.00014  -0.00452   0.00024  -0.00428   2.76447
   D63        0.71159   0.00003  -0.00541   0.00020  -0.00521   0.70637
   D64        2.83646   0.00006  -0.00455   0.00009  -0.00446   2.83201
   D65        0.72992   0.00004  -0.00569   0.00017  -0.00552   0.72439
   D66       -1.32725  -0.00006  -0.00657   0.00012  -0.00645  -1.33370
   D67        0.98337   0.00004   0.00700  -0.00011   0.00689   0.99026
   D68        3.06202   0.00008   0.00709  -0.00011   0.00698   3.06900
   D69       -1.12972   0.00004   0.00727  -0.00012   0.00716  -1.12257
   D70       -3.11356  -0.00003   0.00522  -0.00002   0.00520  -3.10836
   D71       -1.03491   0.00002   0.00531  -0.00001   0.00529  -1.02962
   D72        1.05653  -0.00002   0.00549  -0.00002   0.00546   1.06199
   D73       -1.07092  -0.00005   0.00580   0.00014   0.00594  -1.06498
   D74        1.00773   0.00000   0.00588   0.00014   0.00603   1.01375
   D75        3.09917  -0.00004   0.00606   0.00014   0.00620   3.10537
   D76       -0.94305   0.00007  -0.00413   0.00082  -0.00332  -0.94637
   D77        1.18474  -0.00002  -0.00469   0.00111  -0.00358   1.18116
   D78       -2.95196   0.00007  -0.00278   0.00068  -0.00211  -2.95407
   D79        1.16190   0.00004  -0.00329   0.00089  -0.00240   1.15950
   D80       -2.99349  -0.00004  -0.00384   0.00118  -0.00266  -2.99615
   D81       -0.84701   0.00005  -0.00194   0.00075  -0.00119  -0.84820
   D82       -3.05322   0.00007  -0.00252   0.00063  -0.00190  -3.05512
   D83       -0.92543  -0.00002  -0.00308   0.00092  -0.00216  -0.92758
   D84        1.22106   0.00007  -0.00117   0.00049  -0.00069   1.22037
   D85       -2.95629  -0.00027  -0.00831  -0.00050  -0.00881  -2.96511
   D86        0.23248  -0.00027  -0.01791   0.00048  -0.01744   0.21504
   D87        0.23019   0.00015  -0.01781   0.00185  -0.01597   0.21422
   D88       -2.86422   0.00015  -0.02741   0.00283  -0.02460  -2.88882
   D89       -3.13953  -0.00009  -0.00337   0.00027  -0.00311   3.14055
   D90       -0.01687  -0.00011  -0.00482   0.00050  -0.00431  -0.02119
   D91       -0.04550  -0.00010   0.00637  -0.00072   0.00564  -0.03985
   D92        3.07716  -0.00012   0.00492  -0.00049   0.00444   3.08159
   D93       -0.02628   0.00009   0.00618  -0.00041   0.00577  -0.02051
   D94        3.10338   0.00011   0.00553  -0.00051   0.00501   3.10840
   D95        3.12797   0.00001   0.00491  -0.00020   0.00471   3.13268
   D96       -0.02555   0.00002   0.00426  -0.00030   0.00396  -0.02160
   D97       -0.00605  -0.00017   0.00403  -0.00032   0.00369  -0.00236
   D98        3.12121   0.00012   0.01396  -0.00225   0.01171   3.13292
   D99       -3.13127  -0.00015   0.00527  -0.00053   0.00472  -3.12656
   D100      -0.00402   0.00014   0.01520  -0.00246   0.01274   0.00872
   D101      -3.13196   0.00018  -0.00499   0.00033  -0.00468  -3.13664
   D102       0.02493  -0.00012  -0.01560   0.00239  -0.01322   0.01171
   D103       0.02255   0.00018  -0.00426   0.00044  -0.00384   0.01872
   D104      -3.10375  -0.00013  -0.01487   0.00250  -0.01238  -3.11613
   D105      -0.20792   0.00005   0.01611  -0.00156   0.01455  -0.19337
   D106       2.87735  -0.00004   0.01304  -0.00202   0.01102   2.88837
   D107       2.92133   0.00007   0.01542  -0.00167   0.01375   2.93509
   D108      -0.27658  -0.00003   0.01236  -0.00212   0.01023  -0.26635
   D109      -1.75435   0.00008   0.26540  -0.00711   0.25830  -1.49606
   D110       1.40029   0.00010   0.25925  -0.00502   0.25424   1.65452
   D111       0.35427  -0.00009   0.24945  -0.00906   0.24038   0.59465
   D112      -2.77428  -0.00007   0.24329  -0.00697   0.23632  -2.53796
   D113       2.41509  -0.00043   0.24903  -0.00926   0.23977   2.65486
   D114      -0.71345  -0.00041   0.24287  -0.00716   0.23570  -0.47775
   D115       0.01548   0.00002   0.00093   0.00195   0.00285   0.01833
   D116      -3.11996   0.00003  -0.00050   0.00094   0.00042  -3.11954
   D117      -3.13911   0.00001   0.00711  -0.00013   0.00698  -3.13213
   D118       0.00864   0.00001   0.00567  -0.00114   0.00454   0.01318
   D119       3.12136  -0.00002   0.00010  -0.00126  -0.00119   3.12017
   D120      -0.02813  -0.00003  -0.00021   0.00030   0.00007  -0.02806
   D121      -0.00752   0.00001  -0.00586   0.00078  -0.00507  -0.01259
   D122       3.12618  -0.00001  -0.00617   0.00234  -0.00382   3.12236
   D123      -3.14049  -0.00001  -0.00334  -0.00028  -0.00363   3.13906
   D124       0.00397   0.00000  -0.00210  -0.00040  -0.00251   0.00146
   D125      -0.00496  -0.00002  -0.00195   0.00070  -0.00125  -0.00621
   D126       3.13951  -0.00001  -0.00071   0.00059  -0.00013   3.13938
   D127       0.00270  -0.00002   0.00234  -0.00001   0.00233   0.00503
   D128      -3.14093   0.00000   0.00143   0.00044   0.00187  -3.13906
   D129      -3.13086  -0.00001   0.00259  -0.00159   0.00100  -3.12986
   D130       0.00870   0.00002   0.00168  -0.00114   0.00054   0.00924
   D131      -3.14116   0.00001  -0.00049  -0.00037  -0.00085   3.14117
   D132       0.00004   0.00000  -0.00166   0.00009  -0.00157  -0.00154
   D133      -0.00244  -0.00001  -0.00173  -0.00025  -0.00198  -0.00442
   D134       3.13875  -0.00001  -0.00290   0.00021  -0.00270   3.13605
   D135      -3.14088   0.00001   0.00033   0.00002   0.00034  -3.14054
   D136       0.00111   0.00002   0.00150  -0.00044   0.00107   0.00218
   D137       0.00272  -0.00001   0.00122  -0.00042   0.00080   0.00352
   D138      -3.13847  -0.00001   0.00240  -0.00088   0.00152  -3.13695
         Item               Value     Threshold  Converged?
 Maximum Force            0.003220     0.000450     NO 
 RMS     Force            0.000504     0.000300     NO 
 Maximum Displacement     0.994555     0.001800     NO 
 RMS     Displacement     0.156476     0.001200     NO 
 Predicted change in Energy=-2.728300D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.570694    1.583789    1.427949
      2          9           0       -7.386683    0.181082   -2.742903
      3          8           0        5.367293   -2.038444   -0.089865
      4          8           0        4.038316    2.339496    0.291241
      5          8           0        1.403628    2.945088    0.689971
      6          8           0       -1.004998    2.008956    1.100829
      7          8           0       -1.736851   -2.166298    0.845043
      8          7           0        4.615423    0.231990   -0.373607
      9          7           0        2.037607   -0.686111    0.471140
     10          7           0       -2.683319   -0.218774    1.596566
     11          6           0        4.294254   -1.176890   -0.497064
     12          6           0        5.923019    0.676826   -0.843340
     13          6           0        7.030986   -0.315652   -0.456388
     14          6           0        3.129919   -1.630095    0.428918
     15          6           0        6.606122   -1.744087   -0.730066
     16          6           0        3.706271    1.142562    0.135667
     17          6           0        2.316268    0.694741    0.450684
     18          6           0        5.954219    0.929783   -2.352202
     19          6           0        0.766172   -1.121594    0.696797
     20          6           0        1.295535    1.596081    0.676197
     21          6           0       -0.305623   -0.275093    0.905274
     22          6           0       -0.119128    1.162138    0.918843
     23          6           0       -1.622279   -0.939433    1.090521
     24          6           0       -3.997969   -0.793861    1.688426
     25          6           0       -4.885299   -0.519656    0.506170
     26          6           0       -5.647081    0.665323    0.435623
     27          6           0       -4.974341   -1.444604   -0.536338
     28          6           0       -6.496729    0.910179   -0.656469
     29          6           0       -5.807603   -1.223273   -1.627000
     30          6           0       -6.571530   -0.042272   -1.685116
     31          1           0        4.055560   -1.398469   -1.582362
     32          1           0        6.144588    1.662800   -0.327303
     33          1           0        7.265336   -0.199872    0.633806
     34          1           0        7.956165   -0.075289   -1.038335
     35          1           0        2.758213   -2.620792    0.043639
     36          1           0        3.539768   -1.780472    1.470371
     37          1           0        6.509893   -1.932660   -1.832671
     38          1           0        7.320147   -2.482594   -0.276732
     39          1           0        5.176034    1.675873   -2.642526
     40          1           0        6.956177    1.337660   -2.628202
     41          1           0        5.779855   -0.012028   -2.924842
     42          1           0        0.606975   -2.223541    0.697893
     43          1           0        2.326519    3.232777    0.569617
     44          1           0       -2.626088    0.777047    1.622664
     45          1           0       -4.487480   -0.364007    2.611393
     46          1           0       -3.898511   -1.910976    1.821035
     47          1           0       -4.363994   -2.362951   -0.489110
     48          1           0       -7.089229    1.834443   -0.704528
     49          1           0       -5.875232   -1.956145   -2.443411
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760400   0.000000
     3  O   11.621699  13.214720   0.000000
     4  O    9.705477  12.016464   4.591054   0.000000
     5  O    7.144153   9.833308   6.415168   2.732638   0.000000
     6  O    4.597104   7.670809   7.642335   5.118565   2.616606
     7  O    5.394561   7.092542   7.166537   7.345844   6.001077
     8  N   10.432160  12.233835   2.408462   2.284000   4.336788
     9  N    7.997135   9.994966   3.637353   3.631735   3.692618
    10  N    3.408020   6.411904   8.424227   7.309514   5.247388
    11  C   10.423255  11.972142   1.435095   3.612741   5.172570
    12  C   11.751033  13.453708   2.872150   2.757508   5.284028
    13  C   12.882584  14.606303   2.422855   4.069992   6.604069
    14  C    9.328868  11.132822   2.332751   4.074530   4.896992
    15  C   12.806508  14.267319   1.425202   4.930755   7.146385
    16  C    9.376927  11.500619   3.595644   1.251842   2.976326
    17  C    7.996851  10.227908   4.131736   2.386649   2.440130
    18  C   12.146641  13.367605   3.777965   3.556088   5.833022
    19  C    6.928892   8.944134   4.757075   4.780225   4.116346
    20  C    6.907270   9.437869   5.511428   2.867701   1.353401
    21  C    5.607995   7.978641   6.023428   5.107144   3.652049
    22  C    5.491498   8.196841   6.431332   4.366280   2.355861
    23  C    4.697924   7.012778   7.173231   6.590338   4.940249
    24  C    2.862609   5.663089   9.613503   8.737959   6.644841
    25  C    2.396648   4.159860  10.381600   9.372932   7.182537
    26  C    1.354298   3.655644  11.353542   9.830087   7.414480
    27  C    3.658582   3.651189  10.368287   9.809806   7.839115
    28  C    2.378253   2.382605  12.238073  10.673719   8.268580
    29  C    4.155530   2.389759  11.309535  10.644957   8.645545
    30  C    3.651974   1.353985  12.209218  11.052042   8.841296
    31  H   10.517633  11.608909   2.087525   4.181276   5.573395
    32  H   11.846307  13.824830   3.789429   2.297149   5.015557
    33  H   12.983674  15.040909   2.739820   4.120606   6.652334
    34  H   13.849586  15.439374   3.384647   4.790459   7.419263
    35  H    9.432154  10.887343   2.676611   5.128784   5.764692
    36  H    9.711878  11.873783   2.416761   4.314282   5.244334
    37  H   12.997601  14.085853   2.086648   5.373175   7.498672
    38  H   13.624067  15.148202   2.011424   5.860508   8.086992
    39  H   11.492146  12.651732   4.510966   3.215865   5.191097
    40  H   13.169490  14.389874   4.512847   4.247439   6.665201
    41  H   12.260848  13.169211   3.509083   4.348082   6.400217
    42  H    7.293308   9.028835   4.828608   5.723703   5.229670
    43  H    8.113068  10.706630   6.121029   1.950819   0.974155
    44  H    3.059323   6.486649   8.646033   6.973393   4.670004
    45  H    2.523450   6.113182  10.354569   9.240197   7.024752
    46  H    3.894110   6.113394   9.461655   9.132361   7.278280
    47  H    4.550604   4.548443   9.744878   9.660268   7.926600
    48  H    2.629873   2.641412  13.059173  11.183421   8.677949
    49  H    5.254645   2.634752  11.486528  11.144922   9.317832
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246621   0.000000
     8  N    6.076241   6.898426   0.000000
     9  N    4.113069   4.071522   2.863851   0.000000
    10  N    2.832896   2.292038   7.573401   4.875667   0.000000
    11  C    6.386310   6.257348   1.450288   2.504145   7.347639
    12  C    7.317908   8.343116   1.458881   4.322254   8.990233
    13  C    8.509158   9.055031   2.478247   5.092287   9.929337
    14  C    5.549026   4.913870   2.513589   1.444311   6.094995
    15  C    8.681397   8.500849   2.827512   4.840820   9.697087
    16  C    4.886536   6.409317   1.383857   2.498204   6.694350
    17  C    3.630517   4.976830   2.485902   1.408837   5.209935
    18  C    7.843387   8.885980   2.488800   5.091387   9.566556
    19  C    3.619479   2.716340   4.218376   1.362760   3.677452
    20  C    2.375548   4.835222   3.739585   2.408552   4.469010
    21  C    2.396716   2.372488   5.109733   2.418292   2.476791
    22  C    1.238945   3.701481   4.995156   2.875408   2.990200
    23  C    3.012331   1.256418   6.513435   3.720560   1.378853
    24  C    4.142334   2.776245   8.915990   6.158050   1.437870
    25  C    4.669500   3.569172   9.570930   6.924995   2.475522
    26  C    4.878194   4.845163  10.303476   7.802695   3.303529
    27  C    5.510270   3.593104   9.736582   7.124446   3.361654
    28  C    5.869798   5.863079  11.136422   8.755258   4.570865
    29  C    6.399482   4.855030  10.598503   8.138676   4.600168
    30  C    6.554030   5.855537  11.266907   8.898382   5.091049
    31  H    6.664781   6.327233   2.105453   2.965882   7.543855
    32  H    7.299038   8.840445   2.094685   4.798144   9.228951
    33  H    8.572949   9.216877   2.867651   5.252813   9.995148
    34  H    9.445768  10.093265   3.420064   6.138481  10.961839
    35  H    6.059206   4.588509   3.429532   2.108322   6.147483
    36  H    5.928847   5.327533   2.933819   2.110114   6.417292
    37  H    8.978604   8.673726   3.225460   5.182931   9.960532
    38  H    9.559275   9.131683   3.833260   5.629556  10.426095
    39  H    7.233865   8.643691   2.747194   5.012346   9.128473
    40  H    8.816837   9.995494   3.432905   6.155803  10.639128
    41  H    8.143993   8.680655   2.815004   5.098186   9.597457
    42  H    4.546960   2.349138   4.821349   2.112301   3.956354
    43  H    3.588722   6.762902   3.890177   3.930757   6.169790
    44  H    2.101867   3.171548   7.531379   5.021642   0.997805
    45  H    4.476656   3.732856   9.598348   6.874678   2.075082
    46  H    4.925138   2.385482   9.049632   6.209671   2.095382
    47  H    5.737973   2.953053   9.347567   6.686880   3.431066
    48  H    6.348830   6.859669  11.818471   9.541201   5.377991
    49  H    7.211300   5.290018  10.914480   8.527638   5.433984
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491795   0.000000
    13  C    2.869336   1.536989   0.000000
    14  C    1.555157   3.839522   4.210683   0.000000
    15  C    2.391806   2.517991   1.515201   3.666091   0.000000
    16  C    2.475062   2.467658   3.678403   2.847069   4.182269
    17  C    2.883342   3.831902   4.906347   2.463202   5.073943
    18  C    3.261148   1.530237   2.510905   4.718503   3.194664
    19  C    3.725014   5.674452   6.420848   2.432619   6.043878
    20  C    4.249498   4.956575   6.150844   3.719452   6.429358
    21  C    4.892715   6.539096   7.462011   3.723694   7.252896
    22  C    5.191704   6.312556   7.429621   4.311949   7.509597
    23  C    6.130430   7.955101   8.812550   4.847486   8.465730
    24  C    8.583942  10.344021  11.245745   7.286456  10.917820
    25  C    9.257572  10.957759  11.956839   8.092142  11.622404
    26  C   10.153512  11.640579  12.747211   9.072194  12.542132
    27  C    9.272544  11.106177  12.058558   8.163648  11.585955
    28  C   10.992115  12.423345  13.584616  10.015159  13.369191
    29  C   10.164961  11.909323  12.923757   9.179956  12.456978
    30  C   10.989272  12.543501  13.660635  10.055269  13.321366
    31  H    1.133113   2.887976   3.360576   2.226142   2.711315
    32  H    3.393582   1.134695   2.171783   4.528053   3.461519
    33  H    3.325771   2.179994   1.121092   4.380547   2.163171
    34  H    3.862136   2.176553   1.119103   5.278533   2.168532
    35  H    2.176381   4.655857   4.880603   1.126093   4.021645
    36  H    2.191885   4.131762   4.248141   1.129254   3.774357
    37  H    2.695197   2.851773   2.186414   4.078057   1.122746
    38  H    3.302943   3.500706   2.193519   4.333902   1.122825
    39  H    3.676793   2.189327   3.490877   4.954773   4.171185
    40  H    4.236809   2.165607   2.730534   5.726588   3.636293
    41  H    3.075390   2.197195   2.784022   4.570340   2.915439
    42  H    4.014901   6.248828   6.800024   2.605719   6.185363
    43  H    4.945195   4.632941   5.981308   4.930798   6.691289
    44  H    7.496816   8.898227   9.938588   6.352242   9.855209
    45  H    9.351051  11.018031  11.920096   8.024397  11.667818
    46  H    8.545986  10.500384  11.277661   7.170475  10.811257
    47  H    8.739112  10.732584  11.577482   7.585420  10.990201
    48  H   11.776879  13.064377  14.285131  10.849825  14.155182
    49  H   10.383350  12.193912  13.160925   9.457765  12.600187
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493950   0.000000
    18  C    3.359767   4.598489   0.000000
    19  C    3.753059   2.400509   6.357702   0.000000
    20  C    2.511872   1.380278   5.596292   2.768829   0.000000
    21  C    4.324041   2.832233   7.158805   1.381583   2.473353
    22  C    3.904796   2.523646   6.902120   2.459369   1.499485
    23  C    5.799991   4.311852   8.529339   2.427529   3.887690
    24  C    8.094202   6.604357  10.878588   4.877272   5.895559
    25  C    8.758728   7.303451  11.303376   5.686632   6.535132
    26  C    9.370321   7.963417  11.934490   6.662664   7.008858
    27  C    9.082843   7.661853  11.329982   5.880344   7.073001
    28  C   10.236342   8.884882  12.565906   7.662190   7.935102
    29  C    9.960822   8.601908  11.979233   6.973154   7.981732
    30  C   10.504869   9.170484  12.581107   7.789756   8.375602
    31  H    3.087145   3.397049   3.101341   4.011396   4.656840
    32  H    2.535819   4.024728   2.161890   6.142394   4.952250
    33  H    3.836302   5.032608   3.451288   6.564501   6.234242
    34  H    4.574171   5.883754   2.596961   7.470037   7.077930
    35  H    3.882025   3.369534   5.344257   2.577293   4.507947
    36  H    3.217652   2.943364   5.271348   2.953875   4.131393
    37  H    4.603437   5.450086   2.961800   6.328220   6.777607
    38  H    5.135360   5.971884   4.221096   6.764220   7.337549
    39  H    3.187943   4.325371   1.116473   6.198692   5.106717
    40  H    4.270706   5.605502   1.116451   7.444442   6.559627
    41  H    3.872925   4.887754   1.115942   6.283664   5.971819
    42  H    4.610031   3.391042   6.916614   1.113388   3.881250
    43  H    2.541855   2.540842   5.196250   4.627247   1.937282
    44  H    6.514870   5.080078   9.457513   3.996185   4.116521
    45  H    8.691175   7.216689  11.633583   5.642737   6.405481
    46  H    8.366437   6.876853  11.070777   4.862746   6.370888
    47  H    8.820893   7.406659  10.989937   5.409801   7.004438
    48  H   10.850228   9.544465  13.178193   8.509359   8.501028
    49  H   10.395135   9.083152  12.176732   7.393620   8.588956
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449344   0.000000
    23  C    1.486353   2.589505   0.000000
    24  C    3.809970   4.411757   2.454096   0.000000
    25  C    4.603534   5.071007   3.341404   1.503420   0.000000
    26  C    5.443907   5.571228   4.382142   2.533437   1.410483
    27  C    5.024234   5.699627   3.760078   2.515222   1.396524
    28  C    6.494129   6.574107   5.498482   3.827021   2.448033
    29  C    6.130517   6.673099   4.998242   3.801476   2.428196
    30  C    6.784240   7.061493   5.744924   4.309163   2.805888
    31  H    5.144922   5.499160   6.292287   8.713377   9.223515
    32  H    6.846890   6.406066   8.313006  10.628726  11.274582
    33  H    7.576198   7.514428   8.930019  11.328155  12.155512
    34  H    8.489681   8.400723   9.850145  12.282219  12.941644
    35  H    3.953709   4.832768   4.807457   7.189507   7.940528
    36  H    4.168037   4.727649   5.243888   7.605159   8.573278
    37  H    7.529617   7.816171   8.698492  11.140474  11.718240
    38  H    8.026367   8.369964   9.177021  11.610918  12.387049
    39  H    6.814816   6.402032   8.184896  10.441220  10.768707
    40  H    8.235300   7.916583   9.623096  11.965366  12.389288
    41  H    7.195279   7.137968   8.472002  10.839712  11.214947
    42  H    2.161549   3.469708   2.602434   4.922464   5.753699
    43  H    4.398408   3.223460   5.768161   7.580547   8.129889
    44  H    2.646923   2.632205   2.058424   2.086656   2.834084
    45  H    4.517375   4.927103   3.294472   1.129718   2.148127
    46  H    4.052601   4.953960   2.580461   1.129347   2.153693
    47  H    4.772194   5.694512   3.469675   2.708816   2.158722
    48  H    7.284155   7.188159   6.387811   4.710636   3.444543
    49  H    6.712688   7.359427   5.622277   4.684773   3.426879
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418487   0.000000
    28  C    1.405177   2.806617   0.000000
    29  C    2.801246   1.390272   2.443040   0.000000
    30  C    2.419263   2.416038   1.403878   1.407738   0.000000
    31  H   10.122882   9.090402  10.841492   9.864820  10.713770
    32  H   11.858350  11.546871  12.667979  12.364202  12.901572
    33  H   12.942888  12.358329  13.866920  13.306402  14.030719
    34  H   13.702896  13.012495  14.491485  13.824099  14.542123
    35  H    9.033337   7.842971   9.930351   8.838399   9.832673
    36  H    9.562992   8.753842  10.606335   9.862937  10.733908
    37  H   12.636719  11.567468  13.365530  12.339620  13.218130
    38  H   13.362852  12.340959  14.232399  13.256958  14.174534
    39  H   11.297611  10.826057  11.865248  11.405114  11.911083
    40  H   12.987731  12.427959  13.603351  13.056603  13.630571
    41  H   11.930062  11.109004  12.518407  11.722657  12.413482
    42  H    6.894022   5.768982   7.881441   6.895830   7.871950
    43  H    8.377832   8.740914   9.205838   9.531288   9.746027
    44  H    3.247760   3.887327   4.493778   4.968263   5.213368
    45  H    2.671736   3.363471   4.042222   4.521619   4.786102
    46  H    3.407959   2.632892   4.565927   4.000814   4.788547
    47  H    3.416414   1.103682   3.910236   2.162790   3.418946
    48  H    2.178664   3.905533   1.098922   3.441388   2.179822
    49  H    3.900383   2.170301   3.434419   1.099182   2.173189
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.912874   0.000000
    33  H    4.080527   2.376837   0.000000
    34  H    4.154695   2.609278   1.813511   0.000000
    35  H    2.412687   5.473052   5.150078   5.888035   0.000000
    36  H    3.119479   4.676841   4.132553   5.357781   1.830992
    37  H    2.524235   3.914960   3.107532   2.484452   4.250784
    38  H    3.679338   4.309152   2.458231   2.603781   4.575257
    39  H    3.439621   2.509686   4.314853   3.656382   5.614505
    40  H    4.122350   2.461408   3.619431   2.350336   6.358536
    41  H    2.587985   3.112119   3.860818   2.880840   4.974721
    42  H    4.215809   6.842502   6.959390   7.851119   2.283349
    43  H    5.391571   4.224564   6.014908   6.724710   5.892986
    44  H    7.723307   9.028382   9.988617  10.944929   6.559675
    45  H    9.572943  11.215381  11.919164  12.971052   8.011649
    46  H    8.666777  10.874331  11.356446  12.332035   6.926396
    47  H    8.544842  11.254473  11.881968  12.542782   7.146758
    48  H   11.637381  13.240305  14.559640  15.169786  10.834251
    49  H    9.983639  12.729916  13.609860  14.029234   9.009082
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.444647   0.000000
    38  H    4.223341   1.838447   0.000000
    39  H    5.616014   3.931483   5.242810   0.000000
    40  H    6.180041   3.395148   4.500692   1.812044   0.000000
    41  H    5.240542   2.326933   3.935566   1.814749   1.814769
    42  H    3.065014   6.429059   6.788496   6.873146   8.003589
    43  H    5.236029   7.067768   7.636628   4.567444   5.937276
    44  H    6.676966  10.136468  10.637695   8.937161  10.497807
    45  H    8.230737  11.964639  12.338952  11.186969  12.700643
    46  H    7.447684  11.031088  11.427409  10.730155  12.172658
    47  H    8.163842  10.965023  11.686684  10.581183  12.100270
    48  H   11.435619  14.156267  15.048254  12.418440  14.185230
    49  H   10.197587  12.400197  13.382439  11.634504  13.248712
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.691314   0.000000
    43  H    5.887744   5.722298   0.000000
    44  H    9.589699   4.506820   5.627418   0.000000
    45  H   11.670131   5.750898   7.970966   2.396742   0.000000
    46  H   10.945324   4.653875   8.171612   2.980584   1.834302
    47  H   10.693798   5.112626   8.786128   4.164072   3.691090
    48  H   13.189109   8.812807   9.603911   5.143301   4.753694
    49  H   11.825922   7.208210  10.162282   5.878796   5.478303
                   46         47         48         49
    46  H    0.000000
    47  H    2.399527   0.000000
    48  H    5.530580   5.009134   0.000000
    49  H    4.700528   2.503721   4.343508   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.683152    1.772055   -0.925468
      2          9           0        7.420587   -0.562422    2.841885
      3          8           0       -5.303398   -1.984833   -0.430081
      4          8           0       -3.937678    2.350622    0.215219
      5          8           0       -1.292621    3.003215    0.002841
      6          8           0        1.115797    2.159802   -0.575780
      7          8           0        1.814057   -1.971546   -1.267293
      8          7           0       -4.540381    0.153318    0.374158
      9          7           0       -1.955554   -0.575551   -0.620360
     10          7           0        2.786361    0.085816   -1.541750
     11          6           0       -4.231169   -1.249986    0.178049
     12          6           0       -5.852355    0.493329    0.914019
     13          6           0       -6.960758   -0.373238    0.295278
     14          6           0       -3.055005   -1.492766   -0.809985
     15          6           0       -6.550469   -1.830876    0.242461
     16          6           0       -3.616632    1.146260    0.098814
     17          6           0       -2.224823    0.767252   -0.289910
     18          6           0       -5.906530    0.396466    2.440226
     19          6           0       -0.683673   -0.961637   -0.920977
     20          6           0       -1.194231    1.685429   -0.289480
     21          6           0        0.397308   -0.101274   -0.915720
     22          6           0        0.221144    1.303197   -0.604229
     23          6           0        1.712134   -0.719871   -1.228475
     24          6           0        4.098277   -0.467115   -1.743281
     25          6           0        4.967992   -0.478641   -0.517012
     26          6           0        5.736805    0.651048   -0.167451
     27          6           0        5.033430   -1.617517    0.288567
     28          6           0        6.570118    0.631869    0.963806
     29          6           0        5.850218   -1.659104    1.412838
     30          6           0        6.621351   -0.530480    1.749421
     31          1           0       -4.011872   -1.715324    1.187660
     32          1           0       -6.058508    1.573174    0.633011
     33          1           0       -7.176372   -0.009846   -0.743137
     34          1           0       -7.893651   -0.261905    0.903313
     35          1           0       -2.696627   -2.549030   -0.655199
     36          1           0       -3.448758   -1.397769   -1.864096
     37          1           0       -6.473667   -2.266511    1.274392
     38          1           0       -7.262122   -2.439204   -0.377396
     39          1           0       -5.128000    1.048610    2.904026
     40          1           0       -6.909997    0.741365    2.787445
     41          1           0       -5.748194   -0.652765    2.785726
     42          1           0       -0.532212   -2.036019   -1.170765
     43          1           0       -2.215322    3.265685    0.172282
     44          1           0        2.736551    1.061978   -1.341147
     45          1           0        4.605866    0.156370   -2.536933
     46          1           0        3.993175   -1.523595   -2.128284
     47          1           0        4.417515   -2.494499    0.024623
     48          1           0        7.168217    1.514611    1.229650
     49          1           0        5.899302   -2.559261    2.041733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3661374      0.0550680      0.0533943
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.4742877788 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330159325372     A.U. after   15 cycles
             Convg  =    0.7882D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000073327    0.000037230   -0.000015589
      2        9           0.000016250    0.000000662    0.000007198
      3        8           0.000076445   -0.000010891   -0.000080591
      4        8           0.000003846   -0.000068238   -0.000013229
      5        8           0.000048730    0.000053703    0.000045366
      6        8          -0.000112288    0.000002007    0.000028818
      7        8          -0.000154022    0.000117950   -0.000000611
      8        7          -0.000153149    0.000002782   -0.000079850
      9        7           0.000074946    0.000053284    0.000102372
     10        7          -0.000075001   -0.000224754   -0.000019463
     11        6           0.000011489    0.000089397    0.000106838
     12        6           0.000045733   -0.000023353    0.000068151
     13        6          -0.000051570    0.000014801   -0.000047367
     14        6           0.000024822   -0.000007133   -0.000058537
     15        6          -0.000052495    0.000024573    0.000061905
     16        6           0.000128193   -0.000005139    0.000011541
     17        6           0.000032557   -0.000010810   -0.000027730
     18        6          -0.000000073    0.000011273   -0.000047184
     19        6          -0.000194753   -0.000012462   -0.000021882
     20        6          -0.000024729   -0.000000764   -0.000070162
     21        6          -0.000002967   -0.000017325   -0.000023251
     22        6           0.000072912    0.000002687    0.000042004
     23        6          -0.000112563   -0.000091003   -0.000041261
     24        6           0.000123629    0.000038105   -0.000064605
     25        6           0.000035341   -0.000207732   -0.000064185
     26        6           0.000022917    0.000070412   -0.000037159
     27        6           0.000047472    0.000001491    0.000087105
     28        6          -0.000008676   -0.000009381   -0.000006279
     29        6           0.000033242   -0.000003353    0.000041090
     30        6          -0.000012556    0.000005486    0.000031204
     31        1           0.000005642    0.000001138   -0.000028673
     32        1          -0.000000873    0.000012463    0.000004312
     33        1           0.000017604   -0.000003385    0.000021593
     34        1           0.000010076   -0.000008106   -0.000007961
     35        1           0.000016839   -0.000032606    0.000005360
     36        1           0.000022929   -0.000010270    0.000027567
     37        1           0.000006960   -0.000011384   -0.000012325
     38        1           0.000037024   -0.000020617    0.000015752
     39        1           0.000001326    0.000000190   -0.000003864
     40        1          -0.000004902    0.000000823    0.000006267
     41        1           0.000005656   -0.000005480    0.000010881
     42        1          -0.000011312   -0.000029882   -0.000003491
     43        1          -0.000027626    0.000025221   -0.000027679
     44        1           0.000098255    0.000067507    0.000006377
     45        1          -0.000043267    0.000018694    0.000101158
     46        1           0.000040616    0.000067852   -0.000035634
     47        1           0.000046470    0.000093342    0.000018878
     48        1          -0.000007197    0.000003915    0.000000714
     49        1           0.000015423   -0.000002918   -0.000013887
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000224754 RMS     0.000056787

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000416523 RMS     0.000064547
 Search for a local minimum.
 Step number  17 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17
 DE=  2.42D-04 DEPred=-2.73D-04 R=-8.88D-01
 Trust test=-8.88D-01 RLast= 7.21D-01 DXMaxT set to 4.54D-01
     Eigenvalues ---    0.00020   0.00119   0.00277   0.00522   0.00667
     Eigenvalues ---    0.00867   0.00981   0.01126   0.01142   0.01272
     Eigenvalues ---    0.01397   0.01518   0.01570   0.01603   0.01632
     Eigenvalues ---    0.01719   0.01835   0.01963   0.02026   0.02068
     Eigenvalues ---    0.02151   0.02155   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02157   0.02205   0.02265   0.02416   0.03124
     Eigenvalues ---    0.03379   0.03694   0.03944   0.04129   0.04444
     Eigenvalues ---    0.04802   0.04825   0.04941   0.05052   0.05319
     Eigenvalues ---    0.05496   0.05550   0.05653   0.05759   0.05772
     Eigenvalues ---    0.06033   0.06137   0.06316   0.06744   0.07985
     Eigenvalues ---    0.08087   0.08615   0.09547   0.10286   0.10335
     Eigenvalues ---    0.11647   0.12114   0.13470   0.14881   0.15242
     Eigenvalues ---    0.15436   0.15748   0.15965   0.15973   0.15999
     Eigenvalues ---    0.16000   0.16009   0.16065   0.17145   0.17792
     Eigenvalues ---    0.19717   0.20445   0.21427   0.22364   0.22502
     Eigenvalues ---    0.22905   0.23477   0.23519   0.24101   0.24313
     Eigenvalues ---    0.24581   0.24749   0.24964   0.25002   0.25013
     Eigenvalues ---    0.25097   0.25122   0.25169   0.26334   0.28134
     Eigenvalues ---    0.28707   0.29489   0.29966   0.31014   0.31962
     Eigenvalues ---    0.32624   0.33264   0.33645   0.33869   0.33895
     Eigenvalues ---    0.33924   0.33940   0.34068   0.34128   0.34209
     Eigenvalues ---    0.34216   0.34257   0.34257   0.34276   0.34498
     Eigenvalues ---    0.35119   0.35279   0.35302   0.35354   0.35653
     Eigenvalues ---    0.37487   0.37864   0.38921   0.40083   0.41685
     Eigenvalues ---    0.42462   0.42729   0.43155   0.44122   0.44632
     Eigenvalues ---    0.46441   0.46533   0.47195   0.47961   0.50387
     Eigenvalues ---    0.51482   0.52413   0.54417   0.57176   0.57413
     Eigenvalues ---    0.67119   0.72474   0.85330   0.91133   0.96314
     Eigenvalues ---    1.205121000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-5.78785825D-06.
 DIIS coeffs:      1.19901      0.37501      2.33127     -2.60439     -0.30090
 Iteration  1 RMS(Cart)=  0.01486359 RMS(Int)=  0.00009116
 Iteration  2 RMS(Cart)=  0.00014724 RMS(Int)=  0.00002164
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002164
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55925   0.00001   0.00002   0.00007   0.00009   2.55934
    R2        2.55866  -0.00002  -0.00001   0.00001   0.00001   2.55867
    R3        2.71194   0.00005   0.00015   0.00017   0.00032   2.71226
    R4        2.69324  -0.00005  -0.00012  -0.00008  -0.00018   2.69306
    R5        2.36564  -0.00006  -0.00008  -0.00004  -0.00012   2.36551
    R6        3.68651   0.00002   0.00135  -0.00021   0.00112   3.68763
    R7        2.55756   0.00007   0.00008   0.00008   0.00016   2.55772
    R8        1.84089   0.00000  -0.00008   0.00005  -0.00005   1.84084
    R9        2.34127   0.00008   0.00011   0.00000   0.00011   2.34138
   R10        3.97195  -0.00003  -0.00012  -0.00135  -0.00149   3.97047
   R11        2.37429  -0.00010   0.00003  -0.00004  -0.00002   2.37427
   R12        2.74065  -0.00006  -0.00004  -0.00025  -0.00029   2.74035
   R13        2.75689   0.00003   0.00018   0.00007   0.00023   2.75712
   R14        2.61511  -0.00010   0.00033  -0.00043  -0.00010   2.61501
   R15        2.72935   0.00011   0.00006   0.00020   0.00025   2.72961
   R16        2.66232   0.00004   0.00001   0.00002   0.00003   2.66235
   R17        2.57524   0.00020   0.00005   0.00034   0.00039   2.57563
   R18        2.60565  -0.00020   0.00018  -0.00044  -0.00026   2.60539
   R19        2.71718  -0.00026   0.00030  -0.00047  -0.00016   2.71702
   R20        1.88558   0.00006   0.00000   0.00014   0.00013   1.88571
   R21        2.93882   0.00004   0.00005   0.00006   0.00012   2.93895
   R22        2.14127   0.00003   0.00007   0.00004   0.00011   2.14138
   R23        2.90449  -0.00002  -0.00002  -0.00009  -0.00011   2.90438
   R24        2.89173   0.00003   0.00001   0.00016   0.00018   2.89191
   R25        2.14426   0.00001  -0.00002   0.00007   0.00004   2.14431
   R26        2.86332  -0.00002  -0.00003  -0.00001  -0.00003   2.86328
   R27        2.11856   0.00002   0.00007   0.00004   0.00011   2.11867
   R28        2.11480   0.00001   0.00010  -0.00002   0.00008   2.11488
   R29        2.12801   0.00002   0.00005   0.00005   0.00010   2.12811
   R30        2.13398   0.00004   0.00010   0.00011   0.00021   2.13419
   R31        2.12168   0.00001   0.00007   0.00001   0.00008   2.12177
   R32        2.12183   0.00004   0.00017   0.00004   0.00021   2.12204
   R33        2.82316   0.00003   0.00007   0.00001   0.00009   2.82324
   R34        2.60835   0.00005   0.00003   0.00007   0.00012   2.60847
   R35        2.10983   0.00000   0.00007  -0.00006   0.00001   2.10984
   R36        2.10979  -0.00001   0.00002  -0.00001   0.00000   2.10979
   R37        2.10882   0.00000   0.00007  -0.00004   0.00003   2.10885
   R38        2.61081   0.00000  -0.00010   0.00009  -0.00002   2.61080
   R39        2.10400   0.00003   0.00009   0.00004   0.00012   2.10412
   R40        2.83362   0.00006   0.00006   0.00006   0.00012   2.83374
   R41        2.73886   0.00005   0.00002   0.00019   0.00021   2.73907
   R42        2.80880   0.00004  -0.00021   0.00027   0.00006   2.80886
   R43        2.84105  -0.00011   0.00009  -0.00011  -0.00003   2.84103
   R44        2.13486   0.00011  -0.00016   0.00031   0.00014   2.13500
   R45        2.13416  -0.00007   0.00017  -0.00019  -0.00002   2.13414
   R46        2.66543   0.00012  -0.00022   0.00020  -0.00002   2.66540
   R47        2.63905  -0.00018   0.00028  -0.00017   0.00011   2.63916
   R48        2.65540   0.00000   0.00008   0.00001   0.00009   2.65549
   R49        2.62723  -0.00007  -0.00007  -0.00018  -0.00025   2.62698
   R50        2.08566  -0.00005   0.00034  -0.00006   0.00028   2.08594
   R51        2.65294  -0.00002  -0.00009  -0.00011  -0.00020   2.65275
   R52        2.07666   0.00001   0.00004   0.00000   0.00003   2.07669
   R53        2.66024   0.00000  -0.00003   0.00005   0.00002   2.66026
   R54        2.07715   0.00001   0.00005  -0.00001   0.00004   2.07719
    A1        1.98066   0.00003   0.00017   0.00022   0.00040   1.98106
    A2        1.94848   0.00003   0.00033  -0.00004   0.00031   1.94879
    A3        2.05702   0.00000  -0.00038  -0.00016  -0.00048   2.05653
    A4        2.12357   0.00003   0.00017   0.00027   0.00070   2.12427
    A5        2.10215  -0.00003  -0.00008  -0.00002   0.00003   2.10218
    A6        2.08356  -0.00006  -0.00007  -0.00020  -0.00022   2.08334
    A7        2.09623   0.00008   0.00013   0.00025   0.00035   2.09657
    A8        2.09458  -0.00001   0.00000  -0.00001  -0.00001   2.09456
    A9        2.11528  -0.00042  -0.00003   0.00040   0.00039   2.11567
   A10        2.07953   0.00011  -0.00030  -0.00015  -0.00044   2.07909
   A11        2.03749   0.00028   0.00013   0.00015   0.00031   2.03779
   A12        1.97520  -0.00001   0.00019  -0.00006   0.00010   1.97530
   A13        1.78842   0.00002  -0.00025   0.00004  -0.00024   1.78818
   A14        1.88797  -0.00001  -0.00001  -0.00009  -0.00009   1.88788
   A15        1.98036   0.00001   0.00068   0.00042   0.00118   1.98155
   A16        1.89457  -0.00001  -0.00044  -0.00037  -0.00083   1.89374
   A17        1.93435   0.00000  -0.00018   0.00008  -0.00012   1.93423
   A18        1.94783   0.00001   0.00025   0.00011   0.00034   1.94816
   A19        1.96726   0.00000  -0.00033  -0.00008  -0.00041   1.96685
   A20        1.86872   0.00000   0.00015   0.00015   0.00031   1.86903
   A21        1.91802  -0.00001   0.00001  -0.00015  -0.00013   1.91789
   A22        1.88161   0.00000  -0.00001  -0.00007  -0.00007   1.88154
   A23        1.87633   0.00000  -0.00007   0.00005  -0.00002   1.87631
   A24        1.94029   0.00001   0.00014   0.00003   0.00016   1.94045
   A25        1.90585   0.00000   0.00009   0.00003   0.00013   1.90598
   A26        1.90323   0.00001   0.00008   0.00002   0.00009   1.90332
   A27        1.90881  -0.00001  -0.00006   0.00001  -0.00005   1.90876
   A28        1.91811  -0.00001  -0.00020  -0.00003  -0.00022   1.91788
   A29        1.88671   0.00000  -0.00005  -0.00006  -0.00011   1.88660
   A30        1.97487   0.00000   0.00046   0.00025   0.00079   1.97566
   A31        1.91279   0.00002   0.00003   0.00015   0.00016   1.91295
   A32        1.91193   0.00001  -0.00022   0.00002  -0.00022   1.91172
   A33        1.87527  -0.00001  -0.00009  -0.00011  -0.00023   1.87504
   A34        1.89253  -0.00001  -0.00015  -0.00017  -0.00034   1.89219
   A35        1.89461  -0.00001  -0.00005  -0.00017  -0.00021   1.89440
   A36        1.93618  -0.00001   0.00029   0.00001   0.00030   1.93648
   A37        1.90917   0.00000   0.00003  -0.00005  -0.00002   1.90915
   A38        1.80858   0.00001   0.00006   0.00006   0.00012   1.80870
   A39        1.93880   0.00000  -0.00010   0.00004  -0.00006   1.93874
   A40        1.94854   0.00000  -0.00022   0.00002  -0.00020   1.94834
   A41        1.91828   0.00000  -0.00004  -0.00009  -0.00013   1.91815
   A42        2.09510  -0.00002   0.00033  -0.00005   0.00024   2.09534
   A43        2.10272  -0.00001  -0.00008   0.00002  -0.00007   2.10265
   A44        2.08475   0.00002  -0.00030   0.00000  -0.00024   2.08450
   A45        2.07247   0.00001  -0.00007  -0.00007  -0.00013   2.07235
   A46        2.08449   0.00001  -0.00003   0.00011   0.00007   2.08456
   A47        2.12559  -0.00002   0.00008  -0.00003   0.00004   2.12563
   A48        1.93121   0.00001  -0.00006   0.00025   0.00020   1.93141
   A49        1.89911  -0.00001  -0.00008  -0.00006  -0.00015   1.89897
   A50        1.94258  -0.00002  -0.00006  -0.00009  -0.00015   1.94244
   A51        1.89347   0.00000   0.00008  -0.00003   0.00004   1.89351
   A52        1.89826   0.00001   0.00010  -0.00006   0.00004   1.89830
   A53        1.89832   0.00001   0.00003  -0.00002   0.00001   1.89833
   A54        2.15673  -0.00002   0.00001  -0.00008  -0.00005   2.15667
   A55        2.03738   0.00002   0.00005   0.00000   0.00004   2.03742
   A56        2.08902   0.00000  -0.00005   0.00008   0.00002   2.08904
   A57        2.20619  -0.00001   0.00011  -0.00008   0.00006   2.20625
   A58        1.94138   0.00003  -0.00010   0.00017   0.00003   1.94141
   A59        2.13547  -0.00001  -0.00001  -0.00009  -0.00008   2.13539
   A60        2.10502   0.00001   0.00002  -0.00003  -0.00001   2.10501
   A61        2.01768   0.00003  -0.00002   0.00008   0.00005   2.01773
   A62        2.16041  -0.00004   0.00000  -0.00005  -0.00004   2.16038
   A63        2.09502   0.00004   0.00005   0.00013   0.00018   2.09520
   A64        2.19834  -0.00007  -0.00004  -0.00023  -0.00025   2.19809
   A65        1.98981   0.00003  -0.00004   0.00009   0.00007   1.98988
   A66        2.10818  -0.00020  -0.00003  -0.00003  -0.00007   2.10811
   A67        2.08619   0.00015  -0.00001   0.00008   0.00007   2.08625
   A68        2.08724   0.00005   0.00005  -0.00006   0.00001   2.08725
   A69        2.00033  -0.00014   0.00056   0.00031   0.00089   2.00121
   A70        1.87149   0.00013  -0.00009   0.00008   0.00001   1.87150
   A71        1.89928  -0.00008  -0.00047  -0.00037  -0.00083   1.89845
   A72        1.89370   0.00013   0.00089   0.00006   0.00096   1.89466
   A73        1.90152  -0.00003  -0.00093  -0.00019  -0.00112   1.90040
   A74        1.89505  -0.00001  -0.00001   0.00012   0.00010   1.89516
   A75        2.10752   0.00031   0.00099  -0.00020   0.00080   2.10832
   A76        2.09886  -0.00035  -0.00102   0.00029  -0.00073   2.09814
   A77        2.07677   0.00004   0.00002  -0.00010  -0.00008   2.07669
   A78        2.09746   0.00013   0.00038   0.00018   0.00056   2.09801
   A79        2.07761  -0.00007  -0.00026  -0.00024  -0.00050   2.07711
   A80        2.10811  -0.00007  -0.00012   0.00006  -0.00006   2.10805
   A81        2.11578   0.00003   0.00004   0.00004   0.00008   2.11586
   A82        2.07590  -0.00008  -0.00060   0.00009  -0.00051   2.07539
   A83        2.09149   0.00005   0.00056  -0.00013   0.00043   2.09192
   A84        2.07540  -0.00001   0.00014  -0.00006   0.00008   2.07547
   A85        2.10198   0.00000  -0.00007   0.00000  -0.00007   2.10191
   A86        2.10580   0.00000  -0.00007   0.00006   0.00000   2.10579
   A87        2.08425  -0.00001  -0.00008   0.00009   0.00001   2.08426
   A88        2.10995   0.00000   0.00003  -0.00009  -0.00006   2.10990
   A89        2.08898   0.00001   0.00005   0.00000   0.00005   2.08903
   A90        2.08586  -0.00001  -0.00001   0.00001   0.00001   2.08587
   A91        2.09134  -0.00001   0.00000   0.00002   0.00002   2.09136
   A92        2.10599   0.00002   0.00000  -0.00003  -0.00003   2.10596
    D1       -0.91872   0.00002   0.00012   0.00001   0.00017  -0.91854
    D2       -3.05788   0.00000  -0.00064  -0.00049  -0.00116  -3.05904
    D3        1.18114  -0.00001  -0.00031  -0.00056  -0.00087   1.18027
    D4        1.02122  -0.00002  -0.00081  -0.00037  -0.00118   1.02004
    D5       -1.12353  -0.00001  -0.00089  -0.00039  -0.00129  -1.12482
    D6        3.11451  -0.00002  -0.00089  -0.00030  -0.00119   3.11332
    D7       -0.05938   0.00003   0.00184   0.00118   0.00302  -0.05635
    D8        3.10047   0.00002   0.00184   0.00055   0.00238   3.10285
    D9        0.77685  -0.00003   0.00027   0.00021   0.00046   0.77730
   D10        2.80527   0.00000   0.00055   0.00051   0.00104   2.80631
   D11       -1.31924   0.00000   0.00045   0.00062   0.00108  -1.31817
   D12       -2.39676  -0.00001   0.00696   0.00379   0.01074  -2.38602
   D13       -0.36833   0.00002   0.00724   0.00409   0.01132  -0.35702
   D14        1.79033   0.00002   0.00714   0.00421   0.01136   1.80169
   D15       -0.71950   0.00000  -0.00021  -0.00035  -0.00056  -0.72006
   D16        1.44875   0.00000  -0.00026  -0.00052  -0.00078   1.44797
   D17       -2.77471   0.00000  -0.00044  -0.00042  -0.00085  -2.77556
   D18        2.45370  -0.00002  -0.00682  -0.00389  -0.01072   2.44298
   D19       -1.66124  -0.00002  -0.00686  -0.00407  -0.01094  -1.67218
   D20        0.39849  -0.00002  -0.00704  -0.00396  -0.01101   0.38748
   D21        3.07912  -0.00001  -0.00464  -0.00299  -0.00761   3.07150
   D22       -0.10004  -0.00002  -0.00607  -0.00375  -0.00982  -0.10986
   D23       -0.09531   0.00001   0.00227   0.00068   0.00292  -0.09238
   D24        3.00872   0.00000   0.00083  -0.00008   0.00072   3.00944
   D25       -0.65532   0.00002  -0.00017  -0.00011  -0.00031  -0.65563
   D26       -2.74777   0.00001  -0.00038  -0.00025  -0.00064  -2.74841
   D27        1.45852   0.00001  -0.00021  -0.00015  -0.00036   1.45816
   D28        2.62856   0.00000  -0.00073  -0.00044  -0.00119   2.62738
   D29        0.53612  -0.00001  -0.00094  -0.00057  -0.00153   0.53459
   D30       -1.54079  -0.00002  -0.00077  -0.00047  -0.00124  -1.54203
   D31        0.19297   0.00000   0.00153   0.00063   0.00216   0.19512
   D32       -2.98625   0.00000   0.00107   0.00058   0.00166  -2.98460
   D33       -3.09078   0.00003   0.00210   0.00098   0.00307  -3.08771
   D34        0.01319   0.00003   0.00165   0.00092   0.00257   0.01575
   D35        3.00620  -0.00001  -0.00103  -0.00063  -0.00165   3.00455
   D36       -0.14668   0.00000  -0.00084  -0.00058  -0.00142  -0.14810
   D37        0.00780  -0.00003  -0.00158  -0.00094  -0.00252   0.00528
   D38        3.13811  -0.00002  -0.00140  -0.00089  -0.00229   3.13582
   D39       -0.14989   0.00003   0.00113  -0.00058   0.00053  -0.14936
   D40        3.05232  -0.00003   0.00093  -0.00049   0.00041   3.05273
   D41       -2.94323   0.00008   0.00153  -0.00193  -0.00038  -2.94361
   D42        0.25898   0.00002   0.00132  -0.00184  -0.00049   0.25849
   D43       -1.62893   0.00023   0.01203  -0.00127   0.01075  -1.61818
   D44        2.55122   0.00005   0.01057  -0.00159   0.00896   2.56018
   D45        0.50456   0.00003   0.01087  -0.00159   0.00927   0.51383
   D46        1.17241   0.00015   0.01149  -0.00001   0.01149   1.18390
   D47       -0.93063  -0.00002   0.01002  -0.00034   0.00970  -0.92092
   D48       -2.97729  -0.00004   0.01033  -0.00033   0.01001  -2.96727
   D49        2.86921   0.00000  -0.00361  -0.00192  -0.00552   2.86368
   D50       -1.30019   0.00002  -0.00334  -0.00165  -0.00499  -1.30518
   D51        0.74444   0.00000  -0.00353  -0.00199  -0.00553   0.73891
   D52        0.73355  -0.00001  -0.00404  -0.00210  -0.00613   0.72742
   D53        2.84733   0.00001  -0.00377  -0.00183  -0.00559   2.84175
   D54       -1.39122  -0.00001  -0.00396  -0.00217  -0.00613  -1.39735
   D55       -1.40325   0.00000  -0.00382  -0.00198  -0.00580  -1.40905
   D56        0.71054   0.00002  -0.00355  -0.00170  -0.00526   0.70528
   D57        2.75518   0.00000  -0.00374  -0.00205  -0.00581   2.74937
   D58        0.78456  -0.00001  -0.00027   0.00006  -0.00022   0.78434
   D59       -1.32305   0.00000  -0.00035   0.00001  -0.00034  -1.32339
   D60        2.90204  -0.00001  -0.00038   0.00005  -0.00033   2.90171
   D61       -1.41110   0.00000  -0.00002   0.00020   0.00017  -1.41094
   D62        2.76447   0.00000  -0.00010   0.00015   0.00004   2.76451
   D63        0.70637   0.00000  -0.00014   0.00019   0.00005   0.70643
   D64        2.83201   0.00000   0.00005   0.00026   0.00030   2.83231
   D65        0.72439   0.00000  -0.00003   0.00021   0.00018   0.72457
   D66       -1.33370   0.00000  -0.00006   0.00025   0.00019  -1.33351
   D67        0.99026   0.00000  -0.00041  -0.00076  -0.00117   0.98910
   D68        3.06900   0.00000  -0.00040  -0.00069  -0.00108   3.06792
   D69       -1.12257  -0.00001  -0.00046  -0.00080  -0.00125  -1.12382
   D70       -3.10836   0.00000  -0.00032  -0.00080  -0.00113  -3.10949
   D71       -1.02962   0.00000  -0.00031  -0.00072  -0.00104  -1.03067
   D72        1.06199   0.00000  -0.00037  -0.00084  -0.00121   1.06078
   D73       -1.06498   0.00000  -0.00036  -0.00093  -0.00129  -1.06628
   D74        1.01375   0.00000  -0.00035  -0.00086  -0.00121   1.01254
   D75        3.10537  -0.00001  -0.00041  -0.00097  -0.00138   3.10399
   D76       -0.94637   0.00001   0.00086   0.00038   0.00123  -0.94514
   D77        1.18116   0.00001   0.00102   0.00036   0.00137   1.18254
   D78       -2.95407   0.00000   0.00073   0.00029   0.00102  -2.95305
   D79        1.15950   0.00001   0.00103   0.00044   0.00146   1.16096
   D80       -2.99615   0.00001   0.00119   0.00042   0.00160  -2.99455
   D81       -0.84820   0.00000   0.00090   0.00034   0.00125  -0.84695
   D82       -3.05512   0.00000   0.00080   0.00036   0.00116  -3.05396
   D83       -0.92758   0.00000   0.00097   0.00034   0.00130  -0.92628
   D84        1.22037  -0.00001   0.00068   0.00027   0.00095   1.22132
   D85       -2.96511   0.00000  -0.00005   0.00045   0.00040  -2.96471
   D86        0.21504   0.00000   0.00042   0.00050   0.00092   0.21595
   D87        0.21422   0.00001   0.00138   0.00122   0.00261   0.21683
   D88       -2.88882   0.00001   0.00185   0.00127   0.00312  -2.88570
   D89        3.14055  -0.00001  -0.00010  -0.00034  -0.00045   3.14010
   D90       -0.02119   0.00000  -0.00010   0.00036   0.00026  -0.02092
   D91       -0.03985  -0.00001  -0.00057  -0.00040  -0.00097  -0.04082
   D92        3.08159   0.00000  -0.00057   0.00031  -0.00026   3.08134
   D93       -0.02051   0.00000  -0.00011  -0.00038  -0.00049  -0.02101
   D94        3.10840   0.00000   0.00000  -0.00032  -0.00034   3.10806
   D95        3.13268  -0.00001  -0.00030  -0.00043  -0.00073   3.13195
   D96       -0.02160  -0.00001  -0.00020  -0.00037  -0.00057  -0.02217
   D97       -0.00236   0.00000  -0.00180  -0.00008  -0.00190  -0.00426
   D98        3.13292  -0.00002  -0.00143  -0.00094  -0.00237   3.13055
   D99       -3.12656  -0.00001  -0.00181  -0.00069  -0.00251  -3.12907
   D100       0.00872  -0.00003  -0.00144  -0.00155  -0.00298   0.00574
   D101      -3.13664   0.00000   0.00197   0.00062   0.00257  -3.13407
   D102       0.01171   0.00003   0.00154   0.00154   0.00307   0.01478
   D103       0.01872   0.00000   0.00186   0.00055   0.00240   0.02111
   D104      -3.11613   0.00003   0.00143   0.00147   0.00290  -3.11322
   D105      -0.19337  -0.00002  -0.00103   0.00002  -0.00101  -0.19438
   D106       2.88837   0.00003  -0.00083  -0.00007  -0.00090   2.88747
   D107       2.93509  -0.00002  -0.00092   0.00008  -0.00085   2.93424
   D108      -0.26635   0.00003  -0.00072  -0.00001  -0.00074  -0.26709
   D109      -1.49606  -0.00018  -0.02305  -0.00289  -0.02593  -1.52199
   D110       1.65452  -0.00021  -0.02235  -0.00275  -0.02510   1.62943
   D111       0.59465  -0.00001  -0.02210  -0.00254  -0.02465   0.57000
   D112      -2.53796  -0.00004  -0.02139  -0.00241  -0.02381  -2.56177
   D113       2.65486   0.00004  -0.02215  -0.00248  -0.02462   2.63024
   D114      -0.47775   0.00001  -0.02145  -0.00234  -0.02378  -0.50153
   D115       0.01833  -0.00004   0.00039  -0.00020   0.00018   0.01851
   D116      -3.11954   0.00000   0.00045   0.00016   0.00060  -3.11895
   D117      -3.13213  -0.00001  -0.00032  -0.00033  -0.00065  -3.13279
   D118       0.01318   0.00002  -0.00026   0.00003  -0.00023   0.01295
   D119       3.12017   0.00002  -0.00037   0.00025  -0.00013   3.12005
   D120      -0.02806  -0.00002  -0.00048   0.00045  -0.00003  -0.02810
   D121      -0.01259  -0.00001   0.00030   0.00039   0.00069  -0.01190
   D122       3.12236  -0.00005   0.00019   0.00059   0.00078   3.12314
   D123       3.13906   0.00001   0.00015   0.00004   0.00018   3.13924
   D124       0.00146   0.00002   0.00008   0.00021   0.00029   0.00175
   D125      -0.00621  -0.00002   0.00009  -0.00032  -0.00023  -0.00644
   D126       3.13938  -0.00001   0.00003  -0.00015  -0.00012   3.13926
   D127       0.00503  -0.00001  -0.00017  -0.00049  -0.00067   0.00436
   D128      -3.13906  -0.00002   0.00003  -0.00053  -0.00051  -3.13956
   D129      -3.12986   0.00003  -0.00005  -0.00070  -0.00076  -3.13062
   D130       0.00924   0.00002   0.00014  -0.00074  -0.00060   0.00864
   D131       3.14117   0.00002  -0.00005   0.00059   0.00054  -3.14147
   D132      -0.00154   0.00000   0.00005   0.00021   0.00026  -0.00128
   D133      -0.00442   0.00001   0.00001   0.00042   0.00043  -0.00399
   D134       3.13605   0.00000   0.00011   0.00004   0.00015   3.13620
   D135      -3.14054   0.00000   0.00009  -0.00020  -0.00010  -3.14064
   D136       0.00218   0.00001  -0.00001   0.00019   0.00018   0.00236
   D137       0.00352   0.00001  -0.00010  -0.00016  -0.00026   0.00326
   D138      -3.13695   0.00002  -0.00020   0.00023   0.00003  -3.13693
         Item               Value     Threshold  Converged?
 Maximum Force            0.000417     0.000450     YES
 RMS     Force            0.000065     0.000300     YES
 Maximum Displacement     0.095434     0.001800     NO 
 RMS     Displacement     0.014865     0.001200     NO 
 Predicted change in Energy=-1.527432D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.616228    1.566679    1.443952
      2          9           0       -7.374415    0.169933   -2.753194
      3          8           0        5.364932   -2.038329   -0.087936
      4          8           0        4.041907    2.336815    0.296182
      5          8           0        1.409189    2.946735    0.703287
      6          8           0       -1.000112    2.013625    1.119400
      7          8           0       -1.742701   -2.158092    0.839563
      8          7           0        4.611767    0.230766   -0.379627
      9          7           0        2.035710   -0.685216    0.472335
     10          7           0       -2.683486   -0.212617    1.602898
     11          6           0        4.291545   -1.178559   -0.498575
     12          6           0        5.919388    0.674304   -0.850899
     13          6           0        7.027971   -0.315898   -0.460132
     14          6           0        3.126554   -1.630961    0.427085
     15          6           0        6.604169   -1.745741   -0.727941
     16          6           0        3.707010    1.141136    0.137630
     17          6           0        2.316927    0.695180    0.455149
     18          6           0        5.950239    0.920942   -2.360908
     19          6           0        0.763212   -1.118922    0.696657
     20          6           0        1.298410    1.597908    0.685476
     21          6           0       -0.306498   -0.270916    0.909627
     22          6           0       -0.116520    1.165883    0.930387
     23          6           0       -1.624734   -0.932978    1.092039
     24          6           0       -3.999529   -0.784559    1.693101
     25          6           0       -4.883452   -0.514594    0.507340
     26          6           0       -5.667247    0.656260    0.442562
     27          6           0       -4.947805   -1.431137   -0.544442
     28          6           0       -6.513800    0.895275   -0.653282
     29          6           0       -5.777051   -1.215044   -1.639039
     30          6           0       -6.562998   -0.048298   -1.691469
     31          1           0        4.054346   -1.403116   -1.583649
     32          1           0        6.140667    1.662557   -0.339062
     33          1           0        7.262589   -0.195612    0.629577
     34          1           0        7.952974   -0.077443   -1.043221
     35          1           0        2.753004   -2.620397    0.040192
     36          1           0        3.536908   -1.784181    1.468047
     37          1           0        6.509350   -1.939215   -1.829865
     38          1           0        7.318433   -2.481757   -0.270673
     39          1           0        5.170885    1.664488   -2.654629
     40          1           0        6.951607    1.329228   -2.638450
     41          1           0        5.777546   -0.023683   -2.929433
     42          1           0        0.601503   -2.220563    0.692933
     43          1           0        2.331919    3.233338    0.579362
     44          1           0       -2.623141    0.782921    1.634850
     45          1           0       -4.490469   -0.350955    2.613644
     46          1           0       -3.901887   -1.901370    1.829490
     47          1           0       -4.320643   -2.338444   -0.500766
     48          1           0       -7.123616    1.808457   -0.696765
     49          1           0       -5.824731   -1.941134   -2.462910
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760058   0.000000
     3  O   11.658844  13.201173   0.000000
     4  O    9.756540  12.013595   4.586919   0.000000
     5  O    7.197891   9.839186   6.412862   2.732937   0.000000
     6  O    4.649045   7.682962   7.641321   5.118994   2.616979
     7  O    5.407718   7.074164   7.168895   7.345825   6.001020
     8  N   10.474827  12.219086   2.408554   2.284054   4.336554
     9  N    8.035374   9.984276   3.637106   3.631601   3.692822
    10  N    3.433968   6.413010   8.424321   7.310132   5.247932
    11  C   10.462969  11.958109   1.435266   3.612729   5.174022
    12  C   11.795470  13.438687   2.871917   2.757657   5.284064
    13  C   12.924605  14.591877   2.423014   4.065154   6.600684
    14  C    9.364570  11.118801   2.332709   4.074096   4.897033
    15  C   12.846298  14.253851   1.425104   4.927604   7.145318
    16  C    9.423924  11.493392   3.592851   1.251776   2.976598
    17  C    8.041902  10.222106   4.130054   2.386587   2.440300
    18  C   12.193322  13.351566   3.777072   3.564625   5.840742
    19  C    6.961908   8.932166   4.757807   4.780413   4.116662
    20  C    6.956183   9.438297   5.509718   2.867806   1.353486
    21  C    5.644068   7.972832   6.023620   5.107368   3.652320
    22  C    5.538157   8.199861   6.430417   4.366442   2.356013
    23  C    4.722728   7.004360   7.174230   6.590581   4.940444
    24  C    2.864283   5.663078   9.614424   8.738367   6.645037
    25  C    2.397061   4.159874  10.378126   9.372148   7.184464
    26  C    1.354344   3.655652  11.368871   9.854612   7.442460
    27  C    3.658880   3.651089  10.340678   9.783611   7.818821
    28  C    2.377984   2.382521  12.248670  10.695909   8.295934
    29  C    4.155559   2.389785  11.279517  10.619450   8.628380
    30  C    3.651765   1.353988  12.198649  11.050047   8.846516
    31  H   10.559643  11.595641   2.087651   4.185810   5.581052
    32  H   11.891716  13.809901   3.789641   2.294112   5.012234
    33  H   13.024316  15.027263   2.740718   4.110612   6.643950
    34  H   13.892891  15.424463   3.384612   4.787388   7.417349
    35  H    9.462885  10.869846   2.679065   5.128426   5.765284
    36  H    9.747244  11.861467   2.413989   4.314036   5.243436
    37  H   13.039894  14.073378   2.086584   5.375201   7.503400
    38  H   13.661451  15.135195   2.011513   5.854535   8.083086
    39  H   11.539920  12.634396   4.509592   3.230155   5.202895
    40  H   13.216387  14.373310   4.512548   4.253663   6.670977
    41  H   12.307470  13.154566   3.507585   4.357634   6.411129
    42  H    7.318977   9.011411   4.830447   5.723940   5.230052
    43  H    8.166903  10.709962   6.118409   1.951411   0.974130
    44  H    3.099886   6.496560   8.645042   6.973485   4.670074
    45  H    2.512536   6.114852  10.357350   9.241006   7.023546
    46  H    3.887798   6.111443   9.464102   9.133298   7.278736
    47  H    4.550874   4.548726   9.699014   9.613815   7.887576
    48  H    2.629323   2.641318  13.081753  11.222032   8.721501
    49  H    5.254692   2.634841  11.439340  11.102431   9.286855
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246524   0.000000
     8  N    6.076089   6.897270   0.000000
     9  N    4.113229   4.071930   2.863727   0.000000
    10  N    2.832608   2.291861   7.572827   4.875688   0.000000
    11  C    6.388233   6.257973   1.450133   2.504965   7.348489
    12  C    7.318151   8.341926   1.459005   4.322290   8.989838
    13  C    8.507157   9.055804   2.478581   5.092010   9.928704
    14  C    5.549026   4.915044   2.514492   1.444446   6.095146
    15  C    8.681625   8.502785   2.827998   4.841095   9.697619
    16  C    4.886933   6.409131   1.383804   2.498166   6.694632
    17  C    3.630741   4.976898   2.485724   1.408854   5.210139
    18  C    7.849452   8.882837   2.488639   5.092205   9.567545
    19  C    3.619513   2.716596   4.217988   1.362965   3.677280
    20  C    2.375777   4.835249   3.739232   2.408671   4.469358
    21  C    2.396713   2.372556   5.109128   2.418430   2.476711
    22  C    1.239003   3.701556   4.994725   2.875495   2.990292
    23  C    3.012203   1.256409   6.512607   3.720789   1.378714
    24  C    4.141916   2.776398   8.915240   6.158266   1.437784
    25  C    4.674060   3.560305   9.565639   6.921354   2.476144
    26  C    4.907412   4.845642  10.320619   7.818951   3.317252
    27  C    5.497184   3.566037   9.704354   7.096458   3.350075
    28  C    5.898632   5.857902  11.148753   8.766931   4.581384
    29  C    6.391590   4.827917  10.564280   8.110354   4.591858
    30  C    6.564922   5.838888  11.254962   8.889628   5.092197
    31  H    6.672941   6.328325   2.104746   2.969401   7.547831
    32  H    7.296649   8.839344   2.095043   4.798028   9.227846
    33  H    8.566965   9.219039   2.868301   5.252114   9.993600
    34  H    9.444959  10.093567   3.420382   6.138429  10.961501
    35  H    6.060093   4.589562   3.429341   2.108598   6.147753
    36  H    5.927010   5.330017   2.937555   2.110158   6.417266
    37  H    8.984160   8.675835   3.226891   5.185180   9.963596
    38  H    9.557142   9.134634   3.833496   5.629101  10.425816
    39  H    7.241989   8.638240   2.746599   5.012818   9.129141
    40  H    8.821547   9.992446   3.432747   6.156380  10.639612
    41  H    8.153546   8.678430   2.815189   5.100096   9.600353
    42  H    4.547021   2.349617   4.820956   2.112559   3.956140
    43  H    3.589119   6.762969   3.890091   3.931191   6.170617
    44  H    2.101081   3.171311   7.530398   5.021131   0.997877
    45  H    4.472873   3.736755   9.599415   6.876623   2.075075
    46  H    4.924603   2.389131   9.050332   6.210955   2.094692
    47  H    5.708885   2.911150   9.295347   6.639527   3.409520
    48  H    6.390449   6.859159  11.845206   9.564437   5.393324
    49  H    7.193747   5.255128  10.861754   8.484075   5.420884
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491406   0.000000
    13  C    2.869440   1.536930   0.000000
    14  C    1.555223   3.840235   4.211603   0.000000
    15  C    2.392182   2.518068   1.515184   3.666206   0.000000
    16  C    2.475363   2.467739   3.675466   2.846969   4.180527
    17  C    2.884372   3.831960   4.904483   2.463172   5.073288
    18  C    3.259978   1.530330   2.510822   4.717871   3.194590
    19  C    3.725758   5.674217   6.421076   2.433154   6.044764
    20  C    4.250836   4.956504   6.148410   3.719472   6.428750
    21  C    4.893756   6.538696   7.461414   3.724032   7.253555
    22  C    5.193205   6.312433   7.427851   4.311981   7.509679
    23  C    6.131291   7.954378   8.812453   4.848101   8.466863
    24  C    8.584905  10.343361  11.245524   7.286992  10.918962
    25  C    9.253826  10.952608  11.952300   8.087825  11.619255
    26  C   10.170047  11.658622  12.764345   9.086394  12.558955
    27  C    9.242916  11.073512  12.027887   8.135052  11.557714
    28  C   11.003645  12.436721  13.597199  10.024245  13.381392
    29  C   10.133046  11.874236  12.890573   9.149647  12.426036
    30  C   10.978233  12.531507  13.649258  10.043929  13.311048
    31  H    1.133171   2.886343   3.359581   2.226154   2.711315
    32  H    3.393616   1.134718   2.171693   4.529803   3.461583
    33  H    3.326562   2.180080   1.121151   4.382695   2.163163
    34  H    3.862014   2.176600   1.119144   5.279161   2.168385
    35  H    2.176299   4.655651   4.882252   1.126148   4.023249
    36  H    2.191770   4.134956   4.249853   1.129367   3.772523
    37  H    2.696217   2.852527   2.186388   4.078253   1.122790
    38  H    3.303379   3.500672   2.193447   4.333886   1.122936
    39  H    3.674878   2.189558   3.490919   4.953407   4.170863
    40  H    4.236034   2.165581   2.730812   5.726364   3.636783
    41  H    3.074249   2.197182   2.783235   4.569169   2.914680
    42  H    4.015206   6.248485   6.801235   2.606566   6.186788
    43  H    4.946405   4.632951   5.977502   4.931130   6.689724
    44  H    7.497453   8.897502   9.936817   6.351734   9.854957
    45  H    9.353856  11.019044  11.921569   8.027360  11.670588
    46  H    8.548373  10.501239  11.279091   7.172088  10.813968
    47  H    8.689945  10.679770  11.527506   7.538050  10.943237
    48  H   11.801163  13.093128  14.312103  10.870079  14.180458
    49  H   10.333401  12.139333  13.108946   9.411364  12.550931
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493997   0.000000
    18  C    3.365005   4.602402   0.000000
    19  C    3.753175   2.400692   6.357280   0.000000
    20  C    2.511997   1.380343   5.601630   2.769067   0.000000
    21  C    4.324132   2.832357   7.159866   1.381575   2.473556
    22  C    3.904927   2.523703   6.906387   2.459450   1.499551
    23  C    5.800029   4.311985   8.528780   2.427589   3.887859
    24  C    8.094352   6.604526  10.878493   4.877335   5.895729
    25  C    8.756378   7.301488  11.298516   5.682065   6.535275
    26  C    9.391740   7.984279  11.953890   6.675825   7.033213
    27  C    9.054702   7.635230  11.295981   5.852650   7.050037
    28  C   10.254314   8.902269  12.580498   7.670347   7.957172
    29  C    9.932550   8.575958  11.942063   6.945484   7.961044
    30  C   10.499210   9.165904  12.568559   7.779636   8.376252
    31  H    3.091386   3.402671   3.098353   4.013991   4.663718
    32  H    2.534127   4.023379   2.161971   6.142179   4.949879
    33  H    3.830281   5.028271   3.451370   6.564976   6.228264
    34  H    4.572478   5.882779   2.596925   7.470243   7.076611
    35  H    3.881849   3.369778   5.341225   2.577720   4.508473
    36  H    3.218140   2.943051   5.272832   2.954827   4.130596
    37  H    4.605725   5.453232   2.962281   6.330426   6.781746
    38  H    5.131709   5.969490   4.221303   6.764907   7.334750
    39  H    3.195863   4.330746   1.116479   6.197264   5.114372
    40  H    4.274273   5.608265   1.116452   7.443965   6.563483
    41  H    3.879535   4.893673   1.115956   6.284236   5.979948
    42  H    4.610158   3.391280   6.914042   1.113452   3.881554
    43  H    2.542305   2.541240   5.204287   4.627826   1.937532
    44  H    6.514660   5.079731   9.459809   3.995573   4.116319
    45  H    8.692275   7.217627  11.634960   5.644978   6.405234
    46  H    8.367470   6.877829  11.072005   4.864020   6.371563
    47  H    8.772585   7.360298  10.935024   5.363454   6.962457
    48  H   10.883197   9.575497  13.209192   8.527205   8.537297
    49  H   10.349748   9.041671  12.118243   7.352543   8.554314
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449453   0.000000
    23  C    1.486387   2.589606   0.000000
    24  C    3.810005   4.411770   2.454171   0.000000
    25  C    4.601057   5.072141   3.337089   1.503407   0.000000
    26  C    5.460352   5.595379   4.391971   2.533988   1.410471
    27  C    5.000216   5.679872   3.737517   2.514734   1.396581
    28  C    6.506404   6.595940   5.503783   3.827390   2.448021
    29  C    6.108521   6.656754   4.977960   3.801060   2.428186
    30  C    6.779311   7.064378   5.737336   4.309149   2.805898
    31  H    5.149297   5.506020   6.295418   8.716915   9.222035
    32  H    6.845690   6.403949   8.311817  10.627400  11.268876
    33  H    7.574640   7.509687   8.929843  11.327543  12.150844
    34  H    8.489400   8.399864   9.850064  12.282092  12.937124
    35  H    3.954304   4.833480   4.808155   7.190209   7.935243
    36  H    4.168162   4.726467   5.244853   7.605773   8.569555
    37  H    7.532849   7.820663   8.701343  11.143655  11.716997
    38  H    8.026238   8.368174   9.178014  11.611767  12.383902
    39  H    6.815529   6.407621   8.183202  10.440167  10.762720
    40  H    8.235860   7.919703   9.622253  11.964857  12.384034
    41  H    7.198270   7.145158   8.473063  10.841491  11.212014
    42  H    2.161607   3.469864   2.602555   4.922595   5.747131
    43  H    4.398877   3.223731   5.768547   7.580972   8.131037
    44  H    2.646386   2.631745   2.058099   2.086823   2.839688
    45  H    4.518373   4.926011   3.296433   1.129795   2.148891
    46  H    4.053561   4.954335   2.582062   1.129337   2.152836
    47  H    4.730459   5.657134   3.432243   2.707531   2.158578
    48  H    7.305983   7.222182   6.399452   4.711169   3.444527
    49  H    6.679411   7.331554   5.594105   4.684170   3.426865
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418471   0.000000
    28  C    1.405224   2.806489   0.000000
    29  C    2.801231   1.390140   2.442941   0.000000
    30  C    2.419268   2.415940   1.403774   1.407749   0.000000
    31  H   10.141792   9.061978  10.855132   9.833352  10.703978
    32  H   11.876464  11.513788  12.681600  12.328930  12.889496
    33  H   12.959218  12.328770  13.878929  13.274715  14.019836
    34  H   13.720652  12.981193  14.504682  13.789950  14.530469
    35  H    9.044280   7.813999   9.935517   8.806626   9.818463
    36  H    9.577257   8.727262  10.615850   9.835026  10.723989
    37  H   12.655826  11.540228  13.379878  12.309204  13.209126
    38  H   13.378480  12.314192  14.243644  13.227573  14.164551
    39  H   11.316989  10.789981  11.879771  11.365757  11.897283
    40  H   13.006960  12.393567  13.617870  13.018866  13.617595
    41  H   11.950563  11.077105  12.534054  11.687308  12.402507
    42  H    6.901886   5.740131   7.883418   6.865502   7.857110
    43  H    8.405159   8.718638   9.232155   9.511298   9.749121
    44  H    3.271724   3.880133   4.515019   4.965618   5.222815
    45  H    2.667000   3.368896   4.039773   4.526285   4.787586
    46  H    3.403166   2.636402   4.561521   4.002246   4.786704
    47  H    3.416352   1.103832   3.910261   2.163057   3.419166
    48  H    2.178677   3.905423   1.098940   3.441319   2.179741
    49  H    3.900387   2.170165   3.434353   1.099201   2.173243
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911532   0.000000
    33  H    4.080351   2.376922   0.000000
    34  H    4.153164   2.609195   1.813517   0.000000
    35  H    2.410835   5.473919   5.153961   5.888980   0.000000
    36  H    3.118622   4.682435   4.136095   5.359203   1.830992
    37  H    2.524890   3.915505   3.107470   2.483757   4.251031
    38  H    3.679896   4.308961   2.457647   2.603881   4.578100
    39  H    3.435674   2.510444   4.315229   3.656635   5.609676
    40  H    4.119761   2.460877   3.619647   2.350791   6.356330
    41  H    2.585225   3.112118   3.860241   2.879787   4.970860
    42  H    4.215824   6.842950   6.962364   7.851835   2.283614
    43  H    5.398341   4.221068   6.005975   6.722374   5.893576
    44  H    7.728281   9.026318   9.984777  10.943789   6.559607
    45  H    9.578005  11.215781  11.920362  12.972538   8.015043
    46  H    8.671760  10.874607  11.357594  12.333569   6.928648
    47  H    8.496348  11.201480  11.833879  12.491920   7.099902
    48  H   11.663944  13.269907  14.585553  15.198033  10.849215
    49  H    9.932710  12.675490  13.560541  13.975479   8.961275
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.442484   0.000000
    38  H    4.220152   1.838490   0.000000
    39  H    5.617799   3.931717   5.242762   0.000000
    40  H    6.181974   3.395897   4.501614   1.812079   0.000000
    41  H    5.240003   2.326768   3.935157   1.814793   1.814789
    42  H    3.067219   6.430111   6.790722   6.868701   8.001434
    43  H    5.236150   7.071818   7.632181   4.580363   5.943187
    44  H    6.675631  10.139856  10.635978   8.940003  10.499303
    45  H    8.234399  11.969268  12.341384  11.187426  12.701520
    46  H    7.448494  11.035678  11.429922  10.730232  12.173644
    47  H    8.119394  10.918546  11.642232  10.523864  12.045130
    48  H   11.456013  14.184031  15.071837  12.450250  14.216600
    49  H   10.154671  12.350316  13.335701  11.573282  13.189424
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.688739   0.000000
    43  H    5.898489   5.722961   0.000000
    44  H    9.594521   4.506269   5.627719   0.000000
    45  H   11.673257   5.754368   7.970599   2.393873   0.000000
    46  H   10.948264   4.655553   8.172417   2.979681   1.834425
    47  H   10.640957   5.066196   8.744600   4.145515   3.698446
    48  H   13.220496   8.822796   9.647068   5.171308   4.749246
    49  H   11.768903   7.164769  10.127266   5.870459   5.484553
                   46         47         48         49
    46  H    0.000000
    47  H    2.407589   0.000000
    48  H    5.524882   5.009178   0.000000
    49  H    4.703574   2.504026   4.343478   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        5.728666    1.774888   -0.906694
      2          9           0        7.405813   -0.632002    2.841932
      3          8           0       -5.302286   -1.974328   -0.470671
      4          8           0       -3.941681    2.345688    0.254617
      5          8           0       -1.298175    3.007847    0.048786
      6          8           0        1.111054    2.179305   -0.549302
      7          8           0        1.818931   -1.940792   -1.295411
      8          7           0       -4.537916    0.144522    0.382176
      9          7           0       -1.954490   -0.561920   -0.631620
     10          7           0        2.786354    0.122200   -1.541955
     11          6           0       -4.229845   -1.254146    0.154785
     12          6           0       -5.850085    0.472798    0.929115
     13          6           0       -6.958986   -0.378293    0.290259
     14          6           0       -3.052686   -1.477515   -0.836740
     15          6           0       -6.550008   -1.834660    0.203574
     16          6           0       -3.618074    1.144153    0.118470
     17          6           0       -2.226065    0.774749   -0.278871
     18          6           0       -5.904616    0.340249    2.452718
     19          6           0       -0.681530   -0.941103   -0.937343
     20          6           0       -1.197373    1.695042   -0.264753
     21          6           0        0.397662   -0.078686   -0.919146
     22          6           0        0.218354    1.320979   -0.587937
     23          6           0        1.714011   -0.690004   -1.239866
     24          6           0        4.099601   -0.424468   -1.751142
     25          6           0        4.965323   -0.464695   -0.522673
     26          6           0        5.756279    0.645365   -0.159927
     27          6           0        5.005375   -1.612714    0.271612
     28          6           0        6.585931    0.597704    0.973237
     29          6           0        5.817580   -1.682089    1.397666
     30          6           0        6.610865   -0.572993    1.747465
     31          1           0       -4.012582   -1.741657    1.154388
     32          1           0       -6.055623    1.559064    0.673448
     33          1           0       -7.174337    0.009279   -0.739495
     34          1           0       -7.891955   -0.280554    0.900587
     35          1           0       -2.692804   -2.535843   -0.700223
     36          1           0       -3.446523   -1.365064   -1.889222
     37          1           0       -6.475163   -2.294617    1.225090
     38          1           0       -7.261715   -2.427406   -0.431336
     39          1           0       -5.125020    0.979853    2.931948
     40          1           0       -6.907571    0.678680    2.807699
     41          1           0       -5.748298   -0.717159    2.773362
     42          1           0       -0.527800   -2.011447   -1.202873
     43          1           0       -2.220787    3.265315    0.226063
     44          1           0        2.733686    1.095545   -1.328451
     45          1           0        4.609080    0.217035   -2.529179
     46          1           0        3.996278   -1.472128   -2.159967
     47          1           0        4.372558   -2.474298   -0.003453
     48          1           0        7.201450    1.465222    1.249310
     49          1           0        5.846166   -2.589213    2.017788
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3655314      0.0550509      0.0534003
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.3310962850 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330178337685     A.U. after   13 cycles
             Convg  =    0.7931D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000076755    0.000015672   -0.000031522
      2        9          -0.000001335   -0.000011919    0.000004207
      3        8          -0.000004578   -0.000009824   -0.000018016
      4        8           0.000001617    0.000045037    0.000021196
      5        8          -0.000016274   -0.000036493    0.000020847
      6        8           0.000013107   -0.000045239    0.000022657
      7        8          -0.000176188    0.000042657   -0.000056375
      8        7          -0.000001140   -0.000005582   -0.000025140
      9        7           0.000021625   -0.000055175    0.000052984
     10        7          -0.000096683    0.000011068   -0.000015039
     11        6          -0.000013296    0.000017931    0.000002390
     12        6          -0.000006843   -0.000000469    0.000020735
     13        6          -0.000003868    0.000000548   -0.000003408
     14        6          -0.000045761    0.000058608   -0.000010140
     15        6          -0.000025824    0.000007885    0.000011265
     16        6          -0.000021306   -0.000044016   -0.000025407
     17        6          -0.000050759    0.000000683    0.000020884
     18        6          -0.000018314   -0.000004916    0.000009088
     19        6           0.000062410    0.000015283   -0.000050122
     20        6           0.000005741   -0.000002722   -0.000006304
     21        6           0.000056133    0.000039173   -0.000012961
     22        6           0.000031287    0.000012210   -0.000031485
     23        6          -0.000020537   -0.000103393   -0.000039009
     24        6           0.000095800    0.000008866    0.000027126
     25        6          -0.000016920   -0.000070385    0.000008792
     26        6           0.000023139    0.000048877    0.000010022
     27        6           0.000125339   -0.000057275    0.000119416
     28        6          -0.000008983    0.000035343    0.000010288
     29        6          -0.000005231   -0.000043818   -0.000037911
     30        6          -0.000002185    0.000007070   -0.000042418
     31        1           0.000007175   -0.000008631    0.000007680
     32        1           0.000007389   -0.000003010   -0.000003145
     33        1          -0.000000544    0.000004535   -0.000012306
     34        1          -0.000006944    0.000002017    0.000003843
     35        1          -0.000001874    0.000019811    0.000016193
     36        1          -0.000007662    0.000009075   -0.000011130
     37        1          -0.000000008   -0.000005829    0.000009303
     38        1          -0.000018694    0.000008859   -0.000004402
     39        1           0.000014850   -0.000016175   -0.000000508
     40        1          -0.000006037    0.000001298    0.000005852
     41        1          -0.000000170    0.000009326    0.000009926
     42        1           0.000014369    0.000024002    0.000002883
     43        1           0.000008796   -0.000033930   -0.000023812
     44        1           0.000087606   -0.000003377    0.000000232
     45        1          -0.000012226   -0.000014551    0.000030401
     46        1           0.000012664    0.000006996   -0.000014664
     47        1           0.000075198    0.000124574    0.000030968
     48        1          -0.000001952   -0.000006026    0.000004470
     49        1           0.000004643    0.000005350   -0.000008423
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000176188 RMS     0.000037188

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000566096 RMS     0.000076642
 Search for a local minimum.
 Step number  18 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     17   18
 DE= -1.90D-05 DEPred=-1.53D-05 R= 1.24D+00
 SS=  1.41D+00  RLast= 7.51D-02 DXNew= 7.6416D-01 2.2519D-01
 Trust test= 1.24D+00 RLast= 7.51D-02 DXMaxT set to 4.54D-01
     Eigenvalues ---   -0.00187   0.00066   0.00223   0.00468   0.00674
     Eigenvalues ---    0.00742   0.00963   0.01107   0.01139   0.01255
     Eigenvalues ---    0.01401   0.01465   0.01539   0.01578   0.01621
     Eigenvalues ---    0.01678   0.01740   0.01927   0.01985   0.02048
     Eigenvalues ---    0.02136   0.02146   0.02154   0.02155   0.02155
     Eigenvalues ---    0.02156   0.02157   0.02265   0.02416   0.03017
     Eigenvalues ---    0.03126   0.03539   0.03935   0.04102   0.04419
     Eigenvalues ---    0.04783   0.04796   0.04834   0.04974   0.05037
     Eigenvalues ---    0.05339   0.05496   0.05555   0.05758   0.05770
     Eigenvalues ---    0.05995   0.06090   0.06321   0.06680   0.07943
     Eigenvalues ---    0.08100   0.08602   0.09461   0.10291   0.10325
     Eigenvalues ---    0.11640   0.12105   0.13458   0.14537   0.14973
     Eigenvalues ---    0.15423   0.15688   0.15939   0.15972   0.15992
     Eigenvalues ---    0.15999   0.16000   0.16078   0.17088   0.17482
     Eigenvalues ---    0.19611   0.20127   0.21187   0.21826   0.22271
     Eigenvalues ---    0.22378   0.23060   0.23456   0.23538   0.23920
     Eigenvalues ---    0.24428   0.24654   0.24904   0.24958   0.24994
     Eigenvalues ---    0.25014   0.25101   0.25190   0.25399   0.28083
     Eigenvalues ---    0.28428   0.29361   0.29845   0.30079   0.31210
     Eigenvalues ---    0.32021   0.32789   0.33254   0.33813   0.33868
     Eigenvalues ---    0.33912   0.33930   0.33996   0.34074   0.34189
     Eigenvalues ---    0.34204   0.34221   0.34256   0.34259   0.34331
     Eigenvalues ---    0.35055   0.35134   0.35278   0.35317   0.35494
     Eigenvalues ---    0.35806   0.37722   0.39117   0.39406   0.40594
     Eigenvalues ---    0.42036   0.42472   0.42766   0.43579   0.44202
     Eigenvalues ---    0.45462   0.46442   0.46484   0.47290   0.48382
     Eigenvalues ---    0.50778   0.52137   0.53892   0.57044   0.57305
     Eigenvalues ---    0.64629   0.70217   0.76467   0.91061   0.91642
     Eigenvalues ---    0.982521000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.93610275D-03 EMin=-1.87253738D-03
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of -1.00D+00 in eigenvector direction.  Step.Grad= -3.49D-04.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.454) exceeded in Quadratic search.
    -- Step size scaled by   0.454
 Iteration  1 RMS(Cart)=  0.10645856 RMS(Int)=  0.00357439
 Iteration  2 RMS(Cart)=  0.00637326 RMS(Int)=  0.00001581
 Iteration  3 RMS(Cart)=  0.00002376 RMS(Int)=  0.00001129
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001129
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55934  -0.00002   0.00000  -0.00046  -0.00046   2.55888
    R2        2.55867   0.00000   0.00000  -0.00026  -0.00026   2.55841
    R3        2.71226  -0.00003   0.00000  -0.00115  -0.00115   2.71111
    R4        2.69306  -0.00004   0.00000   0.00067   0.00066   2.69372
    R5        2.36551   0.00004   0.00000   0.00068   0.00068   2.36619
    R6        3.68763  -0.00002   0.00000   0.00873   0.00874   3.69637
    R7        2.55772  -0.00006   0.00000  -0.00210  -0.00211   2.55561
    R8        1.84084  -0.00001   0.00000  -0.00133  -0.00132   1.83951
    R9        2.34138  -0.00004   0.00000  -0.00123  -0.00123   2.34014
   R10        3.97047   0.00000   0.00000   0.02420   0.02420   3.99467
   R11        2.37427  -0.00001   0.00000   0.00188   0.00188   2.37615
   R12        2.74035  -0.00002   0.00000   0.00182   0.00182   2.74217
   R13        2.75712  -0.00004   0.00000   0.00036   0.00037   2.75749
   R14        2.61501  -0.00002   0.00000   0.00582   0.00582   2.62083
   R15        2.72961  -0.00013   0.00000  -0.00596  -0.00596   2.72365
   R16        2.66235  -0.00004   0.00000  -0.00126  -0.00126   2.66109
   R17        2.57563  -0.00012   0.00000  -0.00752  -0.00752   2.56811
   R18        2.60539  -0.00009   0.00000   0.00420   0.00420   2.60959
   R19        2.71702  -0.00021   0.00000   0.00717   0.00717   2.72418
   R20        1.88571   0.00000   0.00000  -0.00332  -0.00332   1.88239
   R21        2.93895  -0.00005   0.00000  -0.00212  -0.00212   2.93682
   R22        2.14138  -0.00001   0.00000  -0.00190  -0.00190   2.13948
   R23        2.90438  -0.00002   0.00000   0.00176   0.00176   2.90614
   R24        2.89191  -0.00003   0.00000  -0.00160  -0.00160   2.89030
   R25        2.14431   0.00000   0.00000  -0.00084  -0.00084   2.14346
   R26        2.86328   0.00000   0.00000   0.00072   0.00072   2.86400
   R27        2.11867  -0.00001   0.00000  -0.00173  -0.00173   2.11694
   R28        2.11488  -0.00001   0.00000  -0.00023  -0.00023   2.11465
   R29        2.12811  -0.00002   0.00000  -0.00138  -0.00138   2.12673
   R30        2.13419  -0.00001   0.00000  -0.00189  -0.00189   2.13231
   R31        2.12177  -0.00001   0.00000  -0.00084  -0.00084   2.12092
   R32        2.12204  -0.00002   0.00000  -0.00207  -0.00207   2.11997
   R33        2.82324  -0.00002   0.00000  -0.00132  -0.00132   2.82192
   R34        2.60847  -0.00006   0.00000  -0.00299  -0.00300   2.60547
   R35        2.10984  -0.00002   0.00000  -0.00005  -0.00005   2.10979
   R36        2.10979  -0.00001   0.00000   0.00018   0.00018   2.10997
   R37        2.10885  -0.00001   0.00000   0.00000   0.00000   2.10886
   R38        2.61080  -0.00005   0.00000  -0.00080  -0.00080   2.61000
   R39        2.10412  -0.00003   0.00000  -0.00198  -0.00198   2.10214
   R40        2.83374  -0.00008   0.00000  -0.00234  -0.00233   2.83141
   R41        2.73907  -0.00006   0.00000  -0.00409  -0.00408   2.73499
   R42        2.80886   0.00000   0.00000  -0.00379  -0.00380   2.80507
   R43        2.84103  -0.00011   0.00000   0.00226   0.00226   2.84329
   R44        2.13500   0.00002   0.00000  -0.00521  -0.00521   2.12979
   R45        2.13414  -0.00001   0.00000   0.00334   0.00334   2.13748
   R46        2.66540   0.00009   0.00000  -0.00325  -0.00325   2.66215
   R47        2.63916  -0.00014   0.00000   0.00345   0.00345   2.64261
   R48        2.65549   0.00004   0.00000   0.00099   0.00099   2.65648
   R49        2.62698   0.00002   0.00000   0.00142   0.00142   2.62840
   R50        2.08594  -0.00006   0.00000   0.00241   0.00241   2.08835
   R51        2.65275   0.00007   0.00000   0.00103   0.00103   2.65378
   R52        2.07669   0.00000   0.00000  -0.00052  -0.00052   2.07618
   R53        2.66026   0.00003   0.00000   0.00012   0.00012   2.66038
   R54        2.07719   0.00000   0.00000  -0.00043  -0.00043   2.07676
    A1        1.98106  -0.00002   0.00000  -0.00301  -0.00302   1.97804
    A2        1.94879  -0.00004   0.00000  -0.00294  -0.00295   1.94584
    A3        2.05653   0.00000   0.00000  -0.00245  -0.00248   2.05405
    A4        2.12427   0.00000   0.00000   0.00095   0.00084   2.12511
    A5        2.10218   0.00001   0.00000   0.00191   0.00185   2.10403
    A6        2.08334   0.00003   0.00000   0.00261   0.00259   2.08593
    A7        2.09657  -0.00004   0.00000  -0.00353  -0.00351   2.09306
    A8        2.09456   0.00001   0.00000   0.00017   0.00016   2.09473
    A9        2.11567  -0.00057   0.00000  -0.00313  -0.00314   2.11253
   A10        2.07909   0.00016   0.00000   0.00406   0.00405   2.08314
   A11        2.03779   0.00037   0.00000   0.00212   0.00210   2.03990
   A12        1.97530   0.00002   0.00000   0.00063   0.00064   1.97594
   A13        1.78818  -0.00002   0.00000  -0.00441  -0.00439   1.78378
   A14        1.88788   0.00000   0.00000   0.00110   0.00109   1.88898
   A15        1.98155   0.00000   0.00000   0.00147   0.00144   1.98299
   A16        1.89374   0.00000   0.00000   0.00115   0.00115   1.89489
   A17        1.93423   0.00001   0.00000  -0.00016  -0.00016   1.93407
   A18        1.94816   0.00000   0.00000   0.00016   0.00017   1.94833
   A19        1.96685  -0.00001   0.00000  -0.00274  -0.00274   1.96411
   A20        1.86903   0.00001   0.00000   0.00411   0.00410   1.87314
   A21        1.91789   0.00000   0.00000   0.00083   0.00083   1.91872
   A22        1.88154   0.00000   0.00000  -0.00176  -0.00176   1.87978
   A23        1.87631   0.00000   0.00000  -0.00054  -0.00054   1.87577
   A24        1.94045  -0.00001   0.00000  -0.00117  -0.00117   1.93929
   A25        1.90598   0.00000   0.00000  -0.00084  -0.00084   1.90514
   A26        1.90332   0.00000   0.00000  -0.00052  -0.00052   1.90280
   A27        1.90876   0.00000   0.00000   0.00172   0.00172   1.91049
   A28        1.91788   0.00001   0.00000   0.00048   0.00047   1.91836
   A29        1.88660   0.00000   0.00000   0.00036   0.00036   1.88695
   A30        1.97566   0.00000   0.00000  -0.00001  -0.00004   1.97562
   A31        1.91295  -0.00001   0.00000  -0.00391  -0.00389   1.90906
   A32        1.91172   0.00000   0.00000  -0.00133  -0.00133   1.91039
   A33        1.87504   0.00000   0.00000   0.00131   0.00131   1.87635
   A34        1.89219   0.00001   0.00000   0.00174   0.00175   1.89395
   A35        1.89440   0.00000   0.00000   0.00242   0.00241   1.89682
   A36        1.93648   0.00001   0.00000   0.00016   0.00016   1.93664
   A37        1.90915  -0.00001   0.00000  -0.00019  -0.00019   1.90896
   A38        1.80870  -0.00001   0.00000  -0.00164  -0.00164   1.80706
   A39        1.93874   0.00000   0.00000   0.00005   0.00004   1.93878
   A40        1.94834   0.00000   0.00000   0.00017   0.00017   1.94851
   A41        1.91815   0.00000   0.00000   0.00137   0.00137   1.91952
   A42        2.09534   0.00000   0.00000   0.00201   0.00202   2.09736
   A43        2.10265   0.00002   0.00000   0.00074   0.00074   2.10339
   A44        2.08450  -0.00002   0.00000  -0.00276  -0.00278   2.08172
   A45        2.07235  -0.00001   0.00000  -0.00129  -0.00130   2.07104
   A46        2.08456   0.00000   0.00000  -0.00087  -0.00086   2.08370
   A47        2.12563   0.00001   0.00000   0.00201   0.00201   2.12764
   A48        1.93141   0.00001   0.00000  -0.00111  -0.00111   1.93030
   A49        1.89897  -0.00001   0.00000   0.00083   0.00083   1.89979
   A50        1.94244  -0.00001   0.00000   0.00182   0.00182   1.94426
   A51        1.89351   0.00000   0.00000   0.00006   0.00006   1.89358
   A52        1.89830   0.00000   0.00000  -0.00110  -0.00110   1.89720
   A53        1.89833   0.00001   0.00000  -0.00053  -0.00053   1.89780
   A54        2.15667  -0.00002   0.00000   0.00057   0.00056   2.15724
   A55        2.03742   0.00000   0.00000   0.00032   0.00032   2.03775
   A56        2.08904   0.00002   0.00000  -0.00088  -0.00088   2.08816
   A57        2.20625   0.00001   0.00000   0.00090   0.00088   2.20713
   A58        1.94141   0.00000   0.00000  -0.00208  -0.00207   1.93934
   A59        2.13539  -0.00001   0.00000   0.00106   0.00105   2.13644
   A60        2.10501   0.00001   0.00000   0.00059   0.00060   2.10561
   A61        2.01773   0.00004   0.00000  -0.00107  -0.00107   2.01666
   A62        2.16038  -0.00006   0.00000   0.00048   0.00047   2.16084
   A63        2.09520   0.00003   0.00000  -0.00293  -0.00294   2.09226
   A64        2.19809  -0.00003   0.00000   0.00452   0.00450   2.20259
   A65        1.98988   0.00000   0.00000  -0.00153  -0.00154   1.98834
   A66        2.10811  -0.00020   0.00000   0.00128   0.00127   2.10938
   A67        2.08625   0.00016   0.00000  -0.00166  -0.00166   2.08459
   A68        2.08725   0.00005   0.00000   0.00072   0.00071   2.08796
   A69        2.00121  -0.00023   0.00000   0.00156   0.00154   2.00275
   A70        1.87150   0.00018   0.00000   0.00306   0.00304   1.87454
   A71        1.89845  -0.00005   0.00000  -0.00062  -0.00062   1.89782
   A72        1.89466   0.00017   0.00000   0.00509   0.00508   1.89974
   A73        1.90040  -0.00003   0.00000  -0.00775  -0.00775   1.89265
   A74        1.89516  -0.00003   0.00000  -0.00128  -0.00127   1.89389
   A75        2.10832   0.00045   0.00000   0.01122   0.01122   2.11954
   A76        2.09814  -0.00051   0.00000  -0.01159  -0.01159   2.08655
   A77        2.07669   0.00006   0.00000   0.00036   0.00036   2.07705
   A78        2.09801   0.00014   0.00000   0.00201   0.00201   2.10002
   A79        2.07711  -0.00005   0.00000  -0.00077  -0.00077   2.07635
   A80        2.10805  -0.00008   0.00000  -0.00123  -0.00124   2.10682
   A81        2.11586   0.00005   0.00000   0.00089   0.00088   2.11674
   A82        2.07539  -0.00012   0.00000  -0.00658  -0.00658   2.06881
   A83        2.09192   0.00007   0.00000   0.00567   0.00566   2.09758
   A84        2.07547   0.00002   0.00000   0.00195   0.00195   2.07742
   A85        2.10191  -0.00001   0.00000  -0.00119  -0.00119   2.10072
   A86        2.10579  -0.00001   0.00000  -0.00075  -0.00075   2.10505
   A87        2.08426  -0.00004   0.00000  -0.00164  -0.00164   2.08262
   A88        2.10990   0.00003   0.00000   0.00168   0.00168   2.11157
   A89        2.08903   0.00002   0.00000  -0.00004  -0.00004   2.08899
   A90        2.08587   0.00001   0.00000   0.00048   0.00047   2.08634
   A91        2.09136  -0.00001   0.00000  -0.00017  -0.00018   2.09118
   A92        2.10596   0.00000   0.00000  -0.00030  -0.00031   2.10566
    D1       -0.91854   0.00000   0.00000  -0.00544  -0.00546  -0.92400
    D2       -3.05904   0.00000   0.00000  -0.00470  -0.00470  -3.06373
    D3        1.18027   0.00001   0.00000  -0.00285  -0.00286   1.17741
    D4        1.02004   0.00000   0.00000   0.00367   0.00366   1.02371
    D5       -1.12482  -0.00001   0.00000   0.00363   0.00363  -1.12119
    D6        3.11332   0.00000   0.00000   0.00299   0.00299   3.11631
    D7       -0.05635   0.00002   0.00000   0.00161   0.00161  -0.05474
    D8        3.10285   0.00002   0.00000   0.00904   0.00903   3.11189
    D9        0.77730   0.00001   0.00000   0.00498   0.00500   0.78230
   D10        2.80631  -0.00001   0.00000   0.00074   0.00076   2.80707
   D11       -1.31817   0.00000   0.00000   0.00241   0.00242  -1.31575
   D12       -2.38602   0.00001   0.00000   0.02678   0.02678  -2.35924
   D13       -0.35702   0.00000   0.00000   0.02254   0.02254  -0.33447
   D14        1.80169   0.00000   0.00000   0.02421   0.02420   1.82590
   D15       -0.72006   0.00000   0.00000  -0.00181  -0.00181  -0.72187
   D16        1.44797   0.00000   0.00000  -0.00267  -0.00267   1.44530
   D17       -2.77556   0.00000   0.00000  -0.00228  -0.00228  -2.77784
   D18        2.44298   0.00000   0.00000  -0.02331  -0.02331   2.41967
   D19       -1.67218  -0.00001   0.00000  -0.02417  -0.02416  -1.69634
   D20        0.38748   0.00000   0.00000  -0.02378  -0.02378   0.36370
   D21        3.07150  -0.00001   0.00000  -0.01966  -0.01966   3.05184
   D22       -0.10986   0.00001   0.00000  -0.02004  -0.02004  -0.12989
   D23       -0.09238   0.00000   0.00000   0.00266   0.00269  -0.08970
   D24        3.00944   0.00001   0.00000   0.00227   0.00231   3.01175
   D25       -0.65563  -0.00001   0.00000  -0.00813  -0.00814  -0.66376
   D26       -2.74841  -0.00001   0.00000  -0.00706  -0.00706  -2.75547
   D27        1.45816   0.00000   0.00000  -0.00686  -0.00687   1.45129
   D28        2.62738  -0.00002   0.00000  -0.00212  -0.00212   2.62526
   D29        0.53459  -0.00002   0.00000  -0.00104  -0.00104   0.53355
   D30       -1.54203  -0.00001   0.00000  -0.00084  -0.00085  -1.54288
   D31        0.19512   0.00000   0.00000   0.01050   0.01050   0.20563
   D32       -2.98460   0.00000   0.00000   0.00621   0.00623  -2.97837
   D33       -3.08771   0.00001   0.00000   0.00419   0.00418  -3.08354
   D34        0.01575   0.00001   0.00000  -0.00010  -0.00010   0.01565
   D35        3.00455   0.00000   0.00000  -0.00406  -0.00405   3.00049
   D36       -0.14810   0.00001   0.00000  -0.00270  -0.00270  -0.15080
   D37        0.00528  -0.00001   0.00000   0.00180   0.00180   0.00708
   D38        3.13582  -0.00001   0.00000   0.00316   0.00316   3.13897
   D39       -0.14936   0.00006   0.00000   0.03035   0.03035  -0.11901
   D40        3.05273  -0.00002   0.00000   0.02393   0.02393   3.07666
   D41       -2.94361   0.00012   0.00000   0.01978   0.01977  -2.92383
   D42        0.25849   0.00004   0.00000   0.01336   0.01335   0.27184
   D43       -1.61818   0.00027   0.00000   0.08527   0.08527  -1.53291
   D44        2.56018   0.00007   0.00000   0.07564   0.07564   2.63582
   D45        0.51383   0.00003   0.00000   0.07581   0.07581   0.58965
   D46        1.18390   0.00018   0.00000   0.09600   0.09601   1.27990
   D47       -0.92092  -0.00001   0.00000   0.08637   0.08637  -0.83456
   D48       -2.96727  -0.00005   0.00000   0.08655   0.08655  -2.88073
   D49        2.86368   0.00001   0.00000  -0.01036  -0.01036   2.85332
   D50       -1.30518   0.00000   0.00000  -0.01436  -0.01437  -1.31955
   D51        0.73891   0.00001   0.00000  -0.00990  -0.00990   0.72902
   D52        0.72742   0.00001   0.00000  -0.00902  -0.00903   0.71839
   D53        2.84175   0.00000   0.00000  -0.01303  -0.01304   2.82871
   D54       -1.39735   0.00000   0.00000  -0.00856  -0.00857  -1.40591
   D55       -1.40905   0.00000   0.00000  -0.01147  -0.01147  -1.42052
   D56        0.70528  -0.00001   0.00000  -0.01548  -0.01548   0.68980
   D57        2.74937   0.00000   0.00000  -0.01101  -0.01100   2.73836
   D58        0.78434  -0.00001   0.00000   0.00067   0.00068   0.78502
   D59       -1.32339  -0.00001   0.00000  -0.00018  -0.00018  -1.32357
   D60        2.90171  -0.00001   0.00000   0.00017   0.00018   2.90188
   D61       -1.41094   0.00000   0.00000   0.00349   0.00349  -1.40744
   D62        2.76451   0.00000   0.00000   0.00264   0.00264   2.76715
   D63        0.70643   0.00001   0.00000   0.00299   0.00299   0.70942
   D64        2.83231   0.00000   0.00000   0.00468   0.00468   2.83699
   D65        0.72457   0.00000   0.00000   0.00383   0.00383   0.72840
   D66       -1.33351   0.00000   0.00000   0.00418   0.00418  -1.32933
   D67        0.98910   0.00000   0.00000   0.00881   0.00881   0.99791
   D68        3.06792   0.00000   0.00000   0.00874   0.00873   3.07665
   D69       -1.12382   0.00000   0.00000   0.00974   0.00974  -1.11408
   D70       -3.10949   0.00000   0.00000   0.00765   0.00765  -3.10183
   D71       -1.03067   0.00000   0.00000   0.00757   0.00758  -1.02309
   D72        1.06078   0.00000   0.00000   0.00858   0.00858   1.06936
   D73       -1.06628   0.00000   0.00000   0.00570   0.00570  -1.06058
   D74        1.01254   0.00000   0.00000   0.00562   0.00562   1.01816
   D75        3.10399   0.00000   0.00000   0.00662   0.00662   3.11061
   D76       -0.94514   0.00000   0.00000  -0.00166  -0.00166  -0.94680
   D77        1.18254   0.00000   0.00000  -0.00176  -0.00176   1.18077
   D78       -2.95305   0.00000   0.00000   0.00017   0.00017  -2.95288
   D79        1.16096   0.00000   0.00000  -0.00232  -0.00232   1.15864
   D80       -2.99455   0.00000   0.00000  -0.00242  -0.00242  -2.99697
   D81       -0.84695   0.00000   0.00000  -0.00049  -0.00049  -0.84744
   D82       -3.05396   0.00000   0.00000  -0.00056  -0.00056  -3.05452
   D83       -0.92628   0.00000   0.00000  -0.00066  -0.00066  -0.92694
   D84        1.22132   0.00000   0.00000   0.00126   0.00126   1.22258
   D85       -2.96471   0.00001   0.00000   0.00260   0.00262  -2.96209
   D86        0.21595   0.00001   0.00000   0.00707   0.00708   0.22303
   D87        0.21683   0.00000   0.00000   0.00296   0.00297   0.21979
   D88       -2.88570   0.00000   0.00000   0.00742   0.00743  -2.87827
   D89        3.14010   0.00000   0.00000   0.00471   0.00472  -3.13836
   D90       -0.02092   0.00000   0.00000  -0.00351  -0.00351  -0.02443
   D91       -0.04082   0.00000   0.00000   0.00021   0.00022  -0.04060
   D92        3.08134   0.00000   0.00000  -0.00801  -0.00801   3.07333
   D93       -0.02101   0.00000   0.00000   0.00018   0.00019  -0.02082
   D94        3.10806   0.00000   0.00000  -0.00038  -0.00037   3.10769
   D95        3.13195   0.00000   0.00000  -0.00122  -0.00121   3.13073
   D96       -0.02217   0.00000   0.00000  -0.00178  -0.00177  -0.02394
   D97       -0.00426  -0.00001   0.00000  -0.01017  -0.01015  -0.01440
   D98        3.13055  -0.00001   0.00000  -0.00191  -0.00191   3.12864
   D99       -3.12907  -0.00001   0.00000  -0.00310  -0.00308  -3.13215
   D100       0.00574  -0.00001   0.00000   0.00517   0.00516   0.01090
   D101      -3.13407   0.00001   0.00000   0.00534   0.00537  -3.12870
   D102       0.01478   0.00001   0.00000  -0.00345  -0.00345   0.01133
   D103       0.02111   0.00001   0.00000   0.00597   0.00598   0.02710
   D104      -3.11322   0.00001   0.00000  -0.00283  -0.00283  -3.11606
   D105      -0.19438  -0.00002   0.00000  -0.01503  -0.01503  -0.20941
   D106       2.88747   0.00004   0.00000  -0.00859  -0.00859   2.87888
   D107       2.93424  -0.00003   0.00000  -0.01561  -0.01561   2.91863
   D108      -0.26709   0.00004   0.00000  -0.00917  -0.00917  -0.27626
   D109      -1.52199  -0.00023   0.00000  -0.16411  -0.16411  -1.68610
   D110       1.62943  -0.00027   0.00000  -0.16294  -0.16294   1.46648
   D111       0.57000  -0.00002   0.00000  -0.15551  -0.15550   0.41450
   D112      -2.56177  -0.00006   0.00000  -0.15434  -0.15433  -2.71610
   D113       2.63024   0.00002   0.00000  -0.15852  -0.15853   2.47171
   D114      -0.50153  -0.00002   0.00000  -0.15735  -0.15736  -0.65889
   D115       0.01851  -0.00004   0.00000   0.00043   0.00044   0.01895
   D116      -3.11895  -0.00002   0.00000  -0.00155  -0.00154  -3.12048
   D117      -3.13279  -0.00001   0.00000  -0.00079  -0.00079  -3.13358
   D118       0.01295   0.00002   0.00000  -0.00277  -0.00277   0.01018
   D119       3.12005   0.00003   0.00000  -0.00249  -0.00248   3.11756
   D120      -0.02810  -0.00002   0.00000  -0.00702  -0.00700  -0.03510
   D121      -0.01190  -0.00001   0.00000  -0.00140  -0.00141  -0.01331
   D122       3.12314  -0.00007   0.00000  -0.00594  -0.00592   3.11722
   D123       3.13924   0.00001   0.00000   0.00174   0.00174   3.14099
   D124       0.00175   0.00001   0.00000  -0.00159  -0.00158   0.00017
   D125      -0.00644  -0.00002   0.00000   0.00370   0.00370  -0.00274
   D126       3.13926  -0.00002   0.00000   0.00037   0.00037   3.13963
   D127       0.00436   0.00000   0.00000   0.00449   0.00449   0.00885
   D128      -3.13956  -0.00002   0.00000   0.00520   0.00520  -3.13437
   D129      -3.13062   0.00005   0.00000   0.00911   0.00913  -3.12149
   D130       0.00864   0.00004   0.00000   0.00982   0.00983   0.01848
   D131      -3.14147   0.00000   0.00000  -0.00830  -0.00830   3.13342
   D132      -0.00128   0.00000   0.00000  -0.00056  -0.00056  -0.00184
   D133      -0.00399   0.00000   0.00000  -0.00497  -0.00496  -0.00895
   D134       3.13620   0.00000   0.00000   0.00278   0.00278   3.13898
   D135      -3.14064   0.00001   0.00000   0.00427   0.00427  -3.13637
   D136       0.00236   0.00001   0.00000  -0.00350  -0.00350  -0.00114
   D137       0.00326   0.00002   0.00000   0.00356   0.00357   0.00682
   D138      -3.13693   0.00002   0.00000  -0.00421  -0.00420  -3.14113
         Item               Value     Threshold  Converged?
 Maximum Force            0.000566     0.000450     NO 
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.625228     0.001800     NO 
 RMS     Displacement     0.108200     0.001200     NO 
 Predicted change in Energy=-3.519378D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -5.914777    1.453439    1.486744
      2          9           0       -7.295244   -0.025585   -2.822449
      3          8           0        5.305287   -2.069290   -0.135858
      4          8           0        4.092819    2.319107    0.369585
      5          8           0        1.471086    2.974926    0.810354
      6          8           0       -0.949380    2.086958    1.211466
      7          8           0       -1.786089   -2.054579    0.780688
      8          7           0        4.601912    0.221123   -0.389402
      9          7           0        2.016574   -0.657417    0.460040
     10          7           0       -2.680541   -0.121714    1.637028
     11          6           0        4.252097   -1.179817   -0.533183
     12          6           0        5.918039    0.642848   -0.857612
     13          6           0        7.006109   -0.378302   -0.485628
     14          6           0        3.080812   -1.626513    0.385390
     15          6           0        6.548681   -1.793686   -0.776123
     16          6           0        3.725950    1.138407    0.171601
     17          6           0        2.329038    0.715399    0.487250
     18          6           0        5.946642    0.910186   -2.363278
     19          6           0        0.739392   -1.068407    0.676224
     20          6           0        1.332875    1.630865    0.752855
     21          6           0       -0.310302   -0.204873    0.921232
     22          6           0       -0.090112    1.224082    0.986494
     23          6           0       -1.639520   -0.844177    1.088109
     24          6           0       -4.003359   -0.685337    1.740095
     25          6           0       -4.871685   -0.480020    0.528615
     26          6           0       -5.799743    0.577635    0.460428
     27          6           0       -4.769008   -1.362725   -0.551123
     28          6           0       -6.621257    0.740255   -0.668640
     29          6           0       -5.573965   -1.223477   -1.676834
     30          6           0       -6.502518   -0.166854   -1.734085
     31          1           0        4.009834   -1.381160   -1.620642
     32          1           0        6.166431    1.617788   -0.333811
     33          1           0        7.245595   -0.279711    0.604258
     34          1           0        7.934276   -0.150666   -1.067781
     35          1           0        2.677473   -2.593190   -0.026218
     36          1           0        3.489233   -1.816689    1.419916
     37          1           0        6.445124   -1.965916   -1.880328
     38          1           0        7.245945   -2.552894   -0.333464
     39          1           0        5.187996    1.681208   -2.639781
     40          1           0        6.957919    1.292176   -2.642700
     41          1           0        5.740984   -0.019197   -2.945785
     42          1           0        0.553116   -2.164502    0.639866
     43          1           0        2.398338    3.243693    0.685731
     44          1           0       -2.607371    0.869758    1.699341
     45          1           0       -4.503647   -0.210363    2.631343
     46          1           0       -3.911060   -1.796565    1.929981
     47          1           0       -4.022141   -2.175599   -0.499256
     48          1           0       -7.344386    1.566092   -0.714969
     49          1           0       -5.493874   -1.924019   -2.519784
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760498   0.000000
     3  O   11.871490  13.044841   0.000000
     4  O   10.106899  12.057141   4.580783   0.000000
     5  O    7.571221   9.952330   6.406288   2.738223   0.000000
     6  O    5.013211   7.810589   7.629583   5.117268   2.609221
     7  O    5.463585   6.888411   7.150376   7.338916   5.992160
     8  N   10.753570  12.145901   2.409359   2.288400   4.338769
     9  N    8.271405   9.893629   3.628238   3.630245   3.689742
    10  N    3.600552   6.418074   8.408901   7.310433   5.244861
    11  C   10.694833  11.828528   1.434657   3.617019   5.176968
    12  C   12.090020  13.375285   2.872645   2.765372   5.291134
    13  C   13.198288  14.495304   2.423752   4.061362   6.600015
    14  C    9.571818  10.977967   2.327238   4.073368   4.893369
    15  C   13.076779  14.105598   1.425456   4.925340   7.144127
    16  C    9.735114  11.479805   3.588614   1.252136   2.977452
    17  C    8.336916  10.204410   4.123204   2.386766   2.438430
    18  C   12.482429  13.282848   3.774919   3.590300   5.862226
    19  C    7.162026   8.825167   4.744327   4.776479   4.111193
    20  C    7.286874   9.485308   5.501001   2.870168   1.352371
    21  C    5.871962   7.926962   6.010684   5.105121   3.646472
    22  C    5.850605   8.245220   6.419992   4.367673   2.352407
    23  C    4.869884   6.924578   7.157467   6.586529   4.933413
    24  C    2.879595   5.664680   9.596115   8.743746   6.650676
    25  C    2.396730   4.160503  10.321727   9.392696   7.228192
    26  C    1.354101   3.657551  11.431687  10.045087   7.663837
    27  C    3.660118   3.650854  10.107577   9.640310   7.720596
    28  C    2.377693   2.383204  12.264577  10.879435   8.524505
    29  C    4.158155   2.389599  11.020351  10.496879   8.570031
    30  C    3.653015   1.353850  12.066394  11.084521   8.939984
    31  H   10.779086  11.449311   2.087176   4.202364   5.597363
    32  H   12.218716  13.788063   3.791477   2.299235   5.019682
    33  H   13.303306  14.941315   2.741379   4.092545   6.631749
    34  H   14.173744  15.330779   3.385437   4.787754   7.420886
    35  H    9.617225  10.670829   2.681771   5.127429   5.758398
    36  H    9.956585  11.726494   2.404640   4.309561   5.234888
    37  H   13.258820  13.908638   2.086407   5.381159   7.509511
    38  H   13.876903  14.967582   2.009745   5.845757   8.075526
    39  H   11.847010  12.600706   4.511055   3.265365   5.233790
    40  H   13.519785  14.315078   4.507206   4.282200   6.697803
    41  H   12.556780  13.036814   3.505482   4.379018   6.426927
    42  H    7.459245   8.840778   4.816008   5.718855   5.223548
    43  H    8.541341  10.814853   6.111722   1.956035   0.973429
    44  H    3.365236   6.574526   8.638062   6.982937   4.675023
    45  H    2.463662   6.129519  10.359932   9.241916   7.011383
    46  H    3.843678   6.097103   9.448975   9.134313   7.279298
    47  H    4.549305   4.553349   9.335110   9.317181   7.643201
    48  H    2.627549   2.641462  13.174430  11.513165   9.056709
    49  H    5.257057   2.634501  11.060113  10.874616   9.143312
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.247114   0.000000
     8  N    6.071323   6.881459   0.000000
     9  N    4.110124   4.063879   2.859609   0.000000
    10  N    2.838354   2.295502   7.566907   4.871874   0.000000
    11  C    6.385216   6.241086   1.451095   2.501391   7.341039
    12  C    7.316282   8.325487   1.459200   4.318372   8.985731
    13  C    8.499850   9.039701   2.479664   5.086026   9.919813
    14  C    5.542087   4.901655   2.515514   1.441292   6.084752
    15  C    8.673571   8.482931   2.828236   4.833136   9.684902
    16  C    4.882600   6.399118   1.386883   2.496026   6.691674
    17  C    3.626802   4.969220   2.485716   1.408190   5.207555
    18  C    7.856126   8.858300   2.485818   5.086644   9.565331
    19  C    3.618669   2.713209   4.209217   1.358985   3.676318
    20  C    2.372137   4.828168   3.738814   2.406122   4.467752
    21  C    2.396904   2.370467   5.101870   2.414921   2.477360
    22  C    1.238350   3.697067   4.991403   2.873206   2.990767
    23  C    3.013812   1.257403   6.501798   3.714346   1.380938
    24  C    4.158348   2.776972   8.911067   6.154584   1.441576
    25  C    4.737102   3.473280   9.543762   6.890883   2.481547
    26  C    5.134991   4.810461  10.442401   7.913290   3.406303
    27  C    5.440275   3.339190   9.505203   6.896668   3.269527
    28  C    6.125242   5.769792  11.238638   8.822671   4.646326
    29  C    6.378718   4.591095  10.358225   7.905880   4.535137
    30  C    6.677820   5.668536  11.192277   8.810776   5.096465
    31  H    6.681503   6.309723   2.105663   2.970881   7.547168
    32  H    7.296765   8.830116   2.097971   4.798758   9.229246
    33  H    8.551458   9.206117   2.868319   5.244628   9.980969
    34  H    9.440407  10.076071   3.420976   6.132719  10.954048
    35  H    6.048944   4.567777   3.428663   2.102487   6.130489
    36  H    5.914659   5.319231   2.943529   2.105706   6.402045
    37  H    8.981296   8.651112   3.225435   5.177022   9.952419
    38  H    9.543500   9.114126   3.832651   5.618613  10.408102
    39  H    7.257005   8.619372   2.745823   5.013580   9.135398
    40  H    8.832420   9.968853   3.431512   6.151813  10.640257
    41  H    8.153503   8.642118   2.808974   5.087063   9.588262
    42  H    4.545232   2.346017   4.810753   2.108399   3.952702
    43  H    3.580733   6.752046   3.891989   3.926238   6.166518
    44  H    2.113890   3.173354   7.533746   5.024837   0.996119
    45  H    4.463916   3.769772   9.603244   6.886777   2.078518
    46  H    4.936554   2.429598   9.051039   6.212505   2.098839
    47  H    5.526104   2.579309   8.951572   6.300095   3.253006
    48  H    6.699146   6.800067  12.026179   9.692895   5.489265
    49  H    7.117766   4.965666  10.538741   8.178659   5.333127
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.490527   0.000000
    13  C    2.868671   1.537861   0.000000
    14  C    1.554099   3.839911   4.210066   0.000000
    15  C    2.389593   2.518144   1.515565   3.661034   0.000000
    16  C    2.479458   2.471865   3.673119   2.847225   4.178894
    17  C    2.886395   3.833386   4.900782   2.461725   5.069221
    18  C    3.254050   1.529482   2.511621   4.712006   3.192560
    19  C    3.716742   5.665636   6.410763   2.424523   6.031847
    20  C    4.251551   4.959185   6.144606   3.714947   6.424170
    21  C    4.886851   6.532622   7.452463   3.715890   7.242305
    22  C    5.190657   6.311611   7.422340   4.306039   7.502487
    23  C    6.119836   7.944418   8.800034   4.836052   8.451246
    24  C    8.576996  10.341485  11.236392   7.273687  10.904373
    25  C    9.211977  10.936206  11.921452   8.035992  11.569478
    26  C   10.252579  11.791858  12.876284   9.150309  12.634706
    27  C    9.022977  10.877925  11.816377   7.909888  11.328126
    28  C   11.042411  12.541098  13.674420  10.042048  13.411923
    29  C    9.892489  11.671352  12.664579   8.906199  12.169428
    30  C   10.868763  12.477743  13.567843   9.922853  13.187042
    31  H    1.132165   2.884453   3.357326   2.224286   2.707237
    32  H    3.395735   1.134272   2.170826   4.534731   3.461200
    33  H    3.326408   2.179584   1.120235   4.382601   2.164084
    34  H    3.860491   2.176935   1.119023   5.276925   2.168975
    35  H    2.175794   4.654506   4.884043   1.125419   4.023408
    36  H    2.191384   4.139512   4.250703   1.128369   3.766077
    37  H    2.691119   2.851213   2.186414   4.070291   1.122344
    38  H    3.299751   3.500119   2.193063   4.327039   1.121838
    39  H    3.674115   2.187985   3.491058   4.953070   4.171279
    40  H    4.228745   2.165528   2.728695   5.720143   3.629619
    41  H    3.063409   2.197753   2.789600   4.555954   2.916954
    42  H    4.003512   6.237472   6.789577   2.596813   6.171655
    43  H    4.948698   4.640539   5.976829   4.926955   6.688614
    44  H    7.499148   8.903489   9.937341   6.349273   9.851657
    45  H    9.360402  11.023263  11.925527   8.035783  11.673547
    46  H    8.548958  10.503933  11.270813   7.162469  10.804128
    47  H    8.334011  10.338242  11.173753   7.178861  10.581342
    48  H   11.918535  13.295287  14.483438  10.958480  14.293676
    49  H    9.974185  11.814542  12.758394   9.058356  12.168833
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493296   0.000000
    18  C    3.377746   4.609827   0.000000
    19  C    3.747559   2.396799   6.345774   0.000000
    20  C    2.511410   1.378755   5.613957   2.764809   0.000000
    21  C    4.319453   2.828667   7.154069   1.381151   2.469477
    22  C    3.903039   2.521961   6.910998   2.457610   1.498316
    23  C    5.793004   4.306131   8.517025   2.424696   3.882443
    24  C    8.094963   6.605372  10.880528   4.875680   5.900410
    25  C    8.755917   7.299394  11.284144   5.643773   6.557643
    26  C    9.546555   8.129993  12.085589   6.746578   7.215889
    27  C    8.884948   7.468539  11.102936   5.651149   6.920616
    28  C   10.388899   9.024660  12.682774   7.697992   8.129087
    29  C    9.771572   8.420211  11.736614   6.739393   7.858442
    30  C   10.486034   9.149267  12.511494   7.685549   8.414871
    31  H    3.104986   3.415237   3.090792   4.008640   4.676740
    32  H    2.537951   4.026665   2.160496   6.139101   4.954218
    33  H    3.819182   5.017615   3.451001   6.554227   6.215516
    34  H    4.572503   5.881061   2.598925   7.459903   7.075808
    35  H    3.881140   3.366277   5.331318   2.564088   4.500838
    36  H    3.216662   2.937241   5.271362   2.945272   4.120738
    37  H    4.608811   5.453168   2.958663   6.316396   6.782741
    38  H    5.125540   5.960812   4.219153   6.749696   7.324502
    39  H    3.214978   4.345659   1.116455   6.192442   5.135608
    40  H    4.288305   5.617454   1.116546   7.433551   6.579181
    41  H    3.888253   4.895584   1.115958   6.263842   5.986157
    42  H    4.603841   3.386889   6.896571   1.112405   3.876288
    43  H    2.541479   2.537020   5.228018   4.620217   1.934149
    44  H    6.520515   5.085384   9.469828   4.000510   4.123185
    45  H    8.694583   7.220787  11.636598   5.661113   6.401862
    46  H    8.368386   6.879699  11.087509   4.871225   6.374305
    47  H    8.453733   7.047591  10.600626   5.027905   6.688285
    48  H   11.114012   9.784894  13.408899   8.615305   8.800771
    49  H   10.081030   8.786737  11.787393   7.056923   8.363724
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.447292   0.000000
    23  C    1.484378   2.586250   0.000000
    24  C    3.813143   4.418971   2.457245   0.000000
    25  C    4.586509   5.096769   3.300384   1.504602   0.000000
    26  C    5.564048   5.770141   4.441057   2.541583   1.408750
    27  C    4.836168   5.563084   3.570668   2.508935   1.398408
    28  C    6.576406   6.754955   5.514916   3.832455   2.446119
    29  C    5.957655   6.569361   4.823758   3.798921   2.431035
    30  C    6.737633   7.103183   5.663241   4.310980   2.806689
    31  H    5.148626   5.513075   6.288155   8.717224   9.182197
    32  H    6.844362   6.406445   8.307587  10.631562  11.268743
    33  H    7.562912   7.498005   8.916165  11.313426  12.119171
    34  H    8.481284   8.396474   9.838007  12.275063  12.909283
    35  H    3.940625   4.822518   4.789280   7.168911   7.858951
    36  H    4.157295   4.716550   5.230677   7.584287   8.513873
    37  H    7.522353   7.816909   8.685125  11.131853  11.665379
    38  H    8.011512   8.356169   9.159261  11.590266  12.323836
    39  H    6.816846   6.420066   8.178613  10.452983  10.766003
    40  H    8.232241   7.927825   9.612434  11.969506  12.374871
    41  H    7.183757   7.142145   8.451316  10.832980  11.176429
    42  H    2.159816   3.466467   2.598429   4.915272   5.681401
    43  H    4.391446   3.218955   5.759939   7.584899   8.169698
    44  H    2.652699   2.640131   2.061047   2.090159   2.884375
    45  H    4.528648   4.923663   3.314591   1.127036   2.151658
    46  H    4.064052   4.961262   2.603015   1.131107   2.149399
    47  H    4.436136   5.406121   3.157420   2.689968   2.157135
    48  H    7.435847   7.458984   6.450270   4.717916   3.441995
    49  H    6.454881   7.169741   5.388785   4.680016   3.430014
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418811   0.000000
    28  C    1.405747   2.804846   0.000000
    29  C    2.804080   1.390889   2.443260   0.000000
    30  C    2.421578   2.415484   1.404321   1.407815   0.000000
    31  H   10.217413   8.843771  10.882408   9.585261  10.582862
    32  H   12.037527  11.336424  12.822135  12.153740  12.870431
    33  H   13.074271  12.118519  13.962456  13.055083  13.946010
    34  H   13.837960  12.771431  14.588235  13.564456  14.452171
    35  H    9.063893   7.565689   9.899038   8.525660   9.647599
    36  H    9.640460   8.502331  10.635884   9.596006  10.606827
    37  H   12.723426  11.308731  13.398577  12.043718  13.072852
    38  H   13.439511  12.075719  14.256804  12.958476  14.024093
    39  H   11.469943  10.619320  12.009548  11.188578  11.870289
    40  H   13.149065  12.204262  13.733009  12.818328  13.569736
    41  H   12.047692  10.862754  12.593140  11.449394  12.304202
    42  H    6.921729   5.512378   7.849932   6.617685   7.707673
    43  H    8.623640   8.609283   9.458045   9.439012   9.834256
    44  H    3.436784   3.836828   4.662123   4.957911   5.294823
    45  H    2.648335   3.395062   4.034580   4.553281   4.801493
    46  H    3.370984   2.660858   4.531386   4.012829   4.774619
    47  H    3.414844   1.105108   3.909770   2.168267   3.422299
    48  H    2.178193   3.903510   1.098667   3.441115   2.179550
    49  H    3.903011   2.171661   3.434543   1.098972   2.173090
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911589   0.000000
    33  H    4.078421   2.375936   0.000000
    34  H    4.149821   2.606035   1.812912   0.000000
    35  H    2.405492   5.477205   5.159207   5.889376   0.000000
    36  H    3.115398   4.694526   4.139789   5.359354   1.831178
    37  H    2.517939   3.913095   3.107605   2.484539   4.245750
    38  H    3.674534   4.308125   2.459001   2.604558   4.578969
    39  H    3.435812   2.505764   4.313085   3.656364   5.603919
    40  H    4.108835   2.462405   3.618885   2.348497   6.345413
    41  H    2.570569   3.111773   3.864522   2.890452   4.953222
    42  H    4.203858   6.838353   6.952911   7.839203   2.267230
    43  H    5.413459   4.228659   5.993072   6.726298   5.886765
    44  H    7.737979   9.037304   9.980051  10.946440   6.549744
    45  H    9.587988  11.224297  11.923027  12.976479   8.019289
    46  H    8.690228  10.878345  11.337078  12.329134   6.918822
    47  H    8.148698  10.873093  11.479286  12.139995   6.729263
    48  H   11.765410  13.516292  14.765327  15.378858  10.872519
    49  H    9.561571  12.380856  13.219586  13.622346   8.569515
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.432965   0.000000
    38  H    4.210609   1.838109   0.000000
    39  H    5.621585   3.931749   5.242315   0.000000
    40  H    6.180750   3.385164   4.494452   1.812175   0.000000
    41  H    5.230746   2.328245   3.938115   1.814060   1.814523
    42  H    3.057815   6.411441   6.774376   6.857673   7.984069
    43  H    5.228436   7.078218   7.624859   4.613305   5.972993
    44  H    6.668107  10.139169  10.627073   8.958470  10.513159
    45  H    8.242207  11.971330  12.342222  11.193335  12.705930
    46  H    7.417878  11.036199  11.409381  10.759668  12.189522
    47  H    7.760978  10.560065  11.275620  10.211926  11.712452
    48  H   11.548517  14.282288  15.165400  12.679857  14.434234
    49  H    9.809637  11.956185  12.941348  11.274503  12.861033
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.661321   0.000000
    43  H    5.916726   5.714501   0.000000
    44  H    9.594919   4.507538   5.632060   0.000000
    45  H   11.665907   5.775422   7.959480   2.373005   0.000000
    46  H   10.958745   4.661400   8.170733   2.976925   1.832786
    47  H   10.293405   4.714945   8.485015   4.013678   3.727553
    48  H   13.368493   8.838748   9.984838   5.362191   4.735334
    49  H   11.403152   6.826956   9.963313   5.825643   5.518268
                   46         47         48         49
    46  H    0.000000
    47  H    2.461138   0.000000
    48  H    5.485522   5.008402   0.000000
    49  H    4.724612   2.512335   4.343113   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.021507    1.821438   -0.655328
      2          9           0        7.312813   -1.288759    2.709423
      3          8           0       -5.242917   -1.924427   -0.771591
      4          8           0       -4.001714    2.279431    0.559037
      5          8           0       -1.369173    3.026568    0.462214
      6          8           0        1.054590    2.348012   -0.225512
      7          8           0        1.864682   -1.623965   -1.492448
      8          7           0       -4.534450    0.059801    0.397136
      9          7           0       -1.937233   -0.430917   -0.694203
     10          7           0        2.783838    0.479445   -1.480268
     11          6           0       -4.193614   -1.283785   -0.032146
     12          6           0       -5.857420    0.271816    0.975117
     13          6           0       -6.942661   -0.499096    0.205075
     14          6           0       -3.006957   -1.334964   -1.034369
     15          6           0       -6.497101   -1.916439   -0.094181
     16          6           0       -3.643895    1.115186    0.268615
     17          6           0       -2.243078    0.839405   -0.169093
     18          6           0       -5.913629   -0.091706    2.459708
     19          6           0       -0.657972   -0.734489   -1.037970
     20          6           0       -1.238001    1.772357   -0.026309
     21          6           0        0.400003    0.142012   -0.896500
     22          6           0        0.187390    1.477972   -0.382049
     23          6           0        1.729344   -0.390924   -1.286644
     24          6           0        4.105893   -0.009976   -1.781565
     25          6           0        4.951791   -0.321898   -0.576995
     26          6           0        5.883020    0.607036   -0.072543
     27          6           0        4.824608   -1.564343    0.052051
     28          6           0        6.683504    0.289912    1.038665
     29          6           0        5.608499   -1.901293    1.150482
     30          6           0        6.540427   -0.968890    1.644523
     31          1           0       -3.973075   -1.910191    0.884792
     32          1           0       -6.091461    1.378117    0.886260
     33          1           0       -7.160828    0.034276   -0.755573
     34          1           0       -7.880778   -0.515204    0.814903
     35          1           0       -2.615818   -2.390196   -1.042340
     36          1           0       -3.396356   -1.086098   -2.063762
     37          1           0       -6.415434   -2.521353    0.847661
     38          1           0       -7.189107   -2.423799   -0.816838
     39          1           0       -5.157024    0.492875    3.036150
     40          1           0       -6.928373    0.156665    2.853764
     41          1           0       -5.723237   -1.179558    2.619997
     42          1           0       -0.477249   -1.753919   -1.444843
     43          1           0       -2.297447    3.232939    0.670257
     44          1           0        2.716235    1.412340   -1.137644
     45          1           0        4.625214    0.778701   -2.396792
     46          1           0        4.012354   -0.948559   -2.405838
     47          1           0        4.075300   -2.278109   -0.335685
     48          1           0        7.409241    1.018052    1.426204
     49          1           0        5.509225   -2.881711    1.636965
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3622017      0.0551363      0.0533198
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.2946940260 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330258208127     A.U. after   15 cycles
             Convg  =    0.5655D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000488802    0.000543899    0.000337061
      2        9           0.000096794    0.000328516   -0.000185232
      3        8           0.001240402    0.000315187   -0.000668821
      4        8          -0.000282030   -0.001392433   -0.000513958
      5        8           0.000459627    0.001211407    0.000203281
      6        8          -0.001988053    0.000388406    0.000060134
      7        8          -0.000749316    0.001245322    0.000849171
      8        7          -0.001494037    0.001513106    0.001125765
      9        7           0.001344119    0.001908651   -0.000067955
     10        7          -0.001492550   -0.004798425   -0.000438915
     11        6           0.000023978    0.000960741    0.000869382
     12        6          -0.000225915   -0.000566070    0.000430648
     13        6          -0.000754883    0.000126996   -0.000723772
     14        6           0.001328212   -0.000908769   -0.000483986
     15        6          -0.000027377    0.000198547    0.000485266
     16        6           0.002910739   -0.001104665   -0.000779356
     17        6           0.001652311   -0.000174194   -0.000671270
     18        6           0.000156973    0.000230912   -0.000646143
     19        6          -0.003770346   -0.001257282    0.000610954
     20        6          -0.000557118    0.000737876   -0.000816843
     21        6          -0.001075191   -0.000204542    0.000022533
     22        6           0.000529313    0.000399565    0.001303200
     23        6          -0.003420580    0.000204451    0.000166126
     24        6           0.002503020    0.000772162   -0.001720640
     25        6           0.001579226   -0.002089262   -0.000638084
     26        6          -0.000043239    0.000227562   -0.000459906
     27        6          -0.000500940    0.000698089   -0.000456716
     28        6          -0.000166023   -0.000476703   -0.000532407
     29        6           0.001066299    0.000113237    0.001369134
     30        6          -0.000464454    0.000059158    0.001249082
     31        1           0.000019345    0.000175662   -0.000555780
     32        1          -0.000341059    0.000146377    0.000279723
     33        1           0.000121505   -0.000100702    0.000481099
     34        1           0.000042027   -0.000064308   -0.000031818
     35        1           0.000338857   -0.000860434   -0.000148471
     36        1           0.000509261   -0.000363907    0.000550596
     37        1           0.000042508   -0.000042593   -0.000242054
     38        1           0.000638239   -0.000421566    0.000115059
     39        1          -0.000006833    0.000064281   -0.000110660
     40        1          -0.000031437    0.000002364    0.000040505
     41        1           0.000044487   -0.000075673    0.000089368
     42        1          -0.000327660   -0.000870784   -0.000060326
     43        1           0.000624487    0.000539545   -0.000018459
     44        1           0.000764254    0.000844072   -0.000229157
     45        1          -0.000146696    0.000681433    0.001016064
     46        1           0.000420084    0.001031625   -0.000359800
     47        1          -0.000203933    0.000007716   -0.000034231
     48        1          -0.000080498    0.000142284   -0.000048839
     49        1           0.000182905   -0.000046836   -0.000010552
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004798425 RMS     0.000963243

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005794625 RMS     0.000781882
 Search for a local minimum.
 Step number  19 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   14   15   19   16
 DE=  1.43D-04 DEPred=-3.52D-04 R=-4.07D-01
 Trust test=-4.07D-01 RLast= 2.48D-01 DXMaxT set to 2.27D-01
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.78344.
 Iteration  1 RMS(Cart)=  0.03572138 RMS(Int)=  0.00043939
 Iteration  2 RMS(Cart)=  0.00073886 RMS(Int)=  0.00000895
 Iteration  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000895
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55888   0.00065   0.00113   0.00000   0.00113   2.56001
    R2        2.55841   0.00013   0.00081   0.00000   0.00081   2.55922
    R3        2.71111   0.00106   0.00218   0.00000   0.00218   2.71329
    R4        2.69372  -0.00003   0.00050   0.00000   0.00051   2.69423
    R5        2.36619  -0.00150  -0.00077   0.00000  -0.00077   2.36542
    R6        3.69637  -0.00009  -0.00979   0.00000  -0.00979   3.68658
    R7        2.55561   0.00190   0.00001   0.00000   0.00001   2.55562
    R8        1.83951   0.00068   0.00139   0.00000   0.00139   1.84090
    R9        2.34014   0.00156   0.00015   0.00000   0.00015   2.34029
   R10        3.99467  -0.00053  -0.01984   0.00000  -0.01984   3.97483
   R11        2.37615  -0.00132  -0.00025   0.00000  -0.00025   2.37589
   R12        2.74217  -0.00079   0.00166   0.00000   0.00166   2.74383
   R13        2.75749  -0.00047   0.00185   0.00000   0.00185   2.75934
   R14        2.62083  -0.00334  -0.00029   0.00000  -0.00029   2.62054
   R15        2.72365   0.00406   0.00205   0.00000   0.00204   2.72569
   R16        2.66109   0.00125   0.00028   0.00000   0.00028   2.66137
   R17        2.56811   0.00579   0.00483   0.00000   0.00483   2.57294
   R18        2.60959  -0.00356  -0.00360   0.00000  -0.00360   2.60599
   R19        2.72418  -0.00426  -0.00882   0.00000  -0.00882   2.71536
   R20        1.88239   0.00056   0.00245   0.00000   0.00245   1.88484
   R21        2.93682   0.00137   0.00131   0.00000   0.00131   2.93813
   R22        2.13948   0.00050   0.00152   0.00000   0.00152   2.14100
   R23        2.90614  -0.00027  -0.00140   0.00000  -0.00140   2.90474
   R24        2.89030   0.00066   0.00221   0.00000   0.00221   2.89252
   R25        2.14346   0.00018   0.00083   0.00000   0.00083   2.14429
   R26        2.86400  -0.00039   0.00015   0.00000   0.00015   2.86416
   R27        2.11694   0.00049   0.00135   0.00000   0.00135   2.11829
   R28        2.11465   0.00004  -0.00075   0.00000  -0.00075   2.11390
   R29        2.12673   0.00067   0.00046   0.00000   0.00046   2.12719
   R30        2.13231   0.00075   0.00198   0.00000   0.00198   2.13429
   R31        2.12092   0.00024   0.00051   0.00000   0.00051   2.12143
   R32        2.11997   0.00073   0.00091   0.00000   0.00091   2.12088
   R33        2.82192   0.00057   0.00174   0.00000   0.00173   2.82365
   R34        2.60547   0.00227   0.00166   0.00000   0.00167   2.60714
   R35        2.10979   0.00008  -0.00069   0.00000  -0.00069   2.10910
   R36        2.10997  -0.00004  -0.00016   0.00000  -0.00016   2.10981
   R37        2.10886   0.00001  -0.00056   0.00000  -0.00056   2.10830
   R38        2.61000   0.00192   0.00124   0.00000   0.00124   2.61124
   R39        2.10214   0.00091   0.00064   0.00000   0.00064   2.10278
   R40        2.83141   0.00241  -0.00029   0.00000  -0.00030   2.83111
   R41        2.73499   0.00224   0.00375   0.00000   0.00374   2.73873
   R42        2.80507   0.00175   0.00537   0.00000   0.00537   2.81044
   R43        2.84329  -0.00111  -0.00301   0.00000  -0.00301   2.84028
   R44        2.12979   0.00116   0.00264   0.00000   0.00264   2.13243
   R45        2.13748  -0.00104  -0.00138   0.00000  -0.00138   2.13611
   R46        2.66215   0.00108   0.00210   0.00000   0.00211   2.66426
   R47        2.64261  -0.00117  -0.00095   0.00000  -0.00095   2.64166
   R48        2.65648  -0.00025   0.00094   0.00000   0.00094   2.65742
   R49        2.62840  -0.00159  -0.00134   0.00000  -0.00134   2.62706
   R50        2.08835  -0.00015   0.00017   0.00000   0.00017   2.08852
   R51        2.65378  -0.00104  -0.00035   0.00000  -0.00036   2.65343
   R52        2.07618   0.00016   0.00011   0.00000   0.00011   2.07629
   R53        2.66038   0.00027   0.00117   0.00000   0.00117   2.66155
   R54        2.07676   0.00005  -0.00003   0.00000  -0.00003   2.07673
    A1        1.97804   0.00061   0.00220   0.00000   0.00220   1.98024
    A2        1.94584   0.00076  -0.00238   0.00000  -0.00237   1.94347
    A3        2.05405   0.00040  -0.00189   0.00000  -0.00187   2.05218
    A4        2.12511   0.00070   0.00068   0.00000   0.00079   2.12589
    A5        2.10403  -0.00110   0.00044   0.00000   0.00047   2.10450
    A6        2.08593  -0.00166  -0.00150   0.00000  -0.00149   2.08444
    A7        2.09306   0.00201   0.00107   0.00000   0.00106   2.09411
    A8        2.09473  -0.00034  -0.00001   0.00000  -0.00001   2.09472
    A9        2.11253  -0.00072  -0.00214   0.00000  -0.00214   2.11039
   A10        2.08314   0.00002  -0.00586   0.00000  -0.00586   2.07728
   A11        2.03990   0.00063   0.00525   0.00000   0.00525   2.04515
   A12        1.97594  -0.00058  -0.00159   0.00000  -0.00160   1.97433
   A13        1.78378   0.00082   0.00316   0.00000   0.00315   1.78693
   A14        1.88898  -0.00015  -0.00105   0.00000  -0.00104   1.88794
   A15        1.98299  -0.00008   0.00465   0.00000   0.00469   1.98768
   A16        1.89489  -0.00004  -0.00470   0.00000  -0.00471   1.89018
   A17        1.93407   0.00006  -0.00027   0.00000  -0.00028   1.93379
   A18        1.94833   0.00014   0.00077   0.00000   0.00077   1.94910
   A19        1.96411   0.00031   0.00096   0.00000   0.00096   1.96508
   A20        1.87314  -0.00036  -0.00278   0.00000  -0.00278   1.87036
   A21        1.91872  -0.00031   0.00063   0.00000   0.00064   1.91936
   A22        1.87978   0.00012   0.00095   0.00000   0.00095   1.88073
   A23        1.87577   0.00010  -0.00068   0.00000  -0.00068   1.87509
   A24        1.93929   0.00023   0.00041   0.00000   0.00041   1.93970
   A25        1.90514   0.00000   0.00038   0.00000   0.00038   1.90552
   A26        1.90280  -0.00002   0.00077   0.00000   0.00077   1.90357
   A27        1.91049  -0.00017  -0.00169   0.00000  -0.00170   1.90879
   A28        1.91836  -0.00010   0.00102   0.00000   0.00102   1.91937
   A29        1.88695   0.00005  -0.00092   0.00000  -0.00092   1.88604
   A30        1.97562  -0.00014   0.00497   0.00000   0.00501   1.98063
   A31        1.90906   0.00045   0.00067   0.00000   0.00066   1.90972
   A32        1.91039   0.00025  -0.00049   0.00000  -0.00050   1.90988
   A33        1.87635  -0.00005  -0.00079   0.00000  -0.00080   1.87555
   A34        1.89395  -0.00038  -0.00219   0.00000  -0.00219   1.89176
   A35        1.89682  -0.00015  -0.00249   0.00000  -0.00249   1.89433
   A36        1.93664  -0.00057   0.00038   0.00000   0.00038   1.93703
   A37        1.90896   0.00017  -0.00015   0.00000  -0.00015   1.90880
   A38        1.80706   0.00039   0.00132   0.00000   0.00132   1.80838
   A39        1.93878   0.00007   0.00015   0.00000   0.00015   1.93893
   A40        1.94851   0.00004   0.00056   0.00000   0.00056   1.94907
   A41        1.91952  -0.00009  -0.00224   0.00000  -0.00224   1.91729
   A42        2.09736  -0.00095   0.00012   0.00000   0.00010   2.09746
   A43        2.10339  -0.00019  -0.00055   0.00000  -0.00055   2.10284
   A44        2.08172   0.00112   0.00030   0.00000   0.00033   2.08205
   A45        2.07104   0.00007  -0.00012   0.00000  -0.00011   2.07093
   A46        2.08370   0.00029   0.00132   0.00000   0.00132   2.08501
   A47        2.12764  -0.00037  -0.00131   0.00000  -0.00132   2.12632
   A48        1.93030   0.00020   0.00162   0.00000   0.00162   1.93191
   A49        1.89979  -0.00005  -0.00120   0.00000  -0.00120   1.89859
   A50        1.94426  -0.00019  -0.00044   0.00000  -0.00044   1.94381
   A51        1.89358  -0.00005  -0.00024   0.00000  -0.00024   1.89333
   A52        1.89720   0.00003   0.00004   0.00000   0.00004   1.89724
   A53        1.89780   0.00007   0.00021   0.00000   0.00021   1.89801
   A54        2.15724  -0.00028  -0.00116   0.00000  -0.00115   2.15609
   A55        2.03775   0.00032  -0.00195   0.00000  -0.00195   2.03579
   A56        2.08816  -0.00003   0.00309   0.00000   0.00309   2.09125
   A57        2.20713  -0.00060  -0.00128   0.00000  -0.00127   2.20586
   A58        1.93934   0.00061   0.00240   0.00000   0.00239   1.94173
   A59        2.13644  -0.00001  -0.00101   0.00000  -0.00100   2.13543
   A60        2.10561  -0.00030  -0.00050   0.00000  -0.00050   2.10511
   A61        2.01666   0.00041   0.00215   0.00000   0.00215   2.01881
   A62        2.16084  -0.00011  -0.00165   0.00000  -0.00165   2.15920
   A63        2.09226   0.00038   0.00362   0.00000   0.00363   2.09588
   A64        2.20259  -0.00102  -0.00499   0.00000  -0.00498   2.19761
   A65        1.98834   0.00064   0.00129   0.00000   0.00130   1.98964
   A66        2.10938  -0.00133  -0.00208   0.00000  -0.00208   2.10730
   A67        2.08459   0.00109   0.00184   0.00000   0.00184   2.08643
   A68        2.08796   0.00023   0.00012   0.00000   0.00012   2.08808
   A69        2.00275  -0.00006   0.00002   0.00000   0.00003   2.00278
   A70        1.87454  -0.00003   0.00180   0.00000   0.00180   1.87634
   A71        1.89782  -0.00060  -0.00519   0.00000  -0.00518   1.89264
   A72        1.89974   0.00043   0.00534   0.00000   0.00534   1.90508
   A73        1.89265   0.00009  -0.00329   0.00000  -0.00329   1.88936
   A74        1.89389   0.00018   0.00143   0.00000   0.00143   1.89531
   A75        2.11954  -0.00002   0.00135   0.00000   0.00135   2.12089
   A76        2.08655  -0.00006  -0.00156   0.00000  -0.00156   2.08498
   A77        2.07705   0.00008   0.00020   0.00000   0.00020   2.07725
   A78        2.10002   0.00066   0.00201   0.00000   0.00201   2.10203
   A79        2.07635  -0.00048  -0.00156   0.00000  -0.00156   2.07479
   A80        2.10682  -0.00018  -0.00046   0.00000  -0.00046   2.10636
   A81        2.11674  -0.00007   0.00013   0.00000   0.00013   2.11687
   A82        2.06881   0.00012  -0.00020   0.00000  -0.00020   2.06861
   A83        2.09758  -0.00005   0.00010   0.00000   0.00010   2.09767
   A84        2.07742  -0.00035  -0.00035   0.00000  -0.00035   2.07707
   A85        2.10072   0.00020   0.00006   0.00000   0.00006   2.10078
   A86        2.10505   0.00015   0.00029   0.00000   0.00029   2.10533
   A87        2.08262   0.00034   0.00041   0.00000   0.00041   2.08303
   A88        2.11157  -0.00033  -0.00091   0.00000  -0.00091   2.11066
   A89        2.08899  -0.00001   0.00050   0.00000   0.00050   2.08949
   A90        2.08634  -0.00028  -0.00041   0.00000  -0.00041   2.08593
   A91        2.09118   0.00010   0.00032   0.00000   0.00032   2.09149
   A92        2.10566   0.00018   0.00010   0.00000   0.00011   2.10576
    D1       -0.92400   0.00026   0.00027   0.00000   0.00029  -0.92372
    D2       -3.06373   0.00014  -0.00657   0.00000  -0.00659  -3.07032
    D3        1.17741  -0.00026  -0.00735   0.00000  -0.00735   1.17006
    D4        1.02371  -0.00010  -0.00326   0.00000  -0.00326   1.02044
    D5       -1.12119   0.00007  -0.00360   0.00000  -0.00360  -1.12479
    D6        3.11631  -0.00011  -0.00163   0.00000  -0.00164   3.11468
    D7       -0.05474   0.00006   0.00526   0.00000   0.00526  -0.04948
    D8        3.11189  -0.00013  -0.00090   0.00000  -0.00090   3.11099
    D9        0.78230  -0.00052   0.00276   0.00000   0.00275   0.78506
   D10        2.80707   0.00007   0.00897   0.00000   0.00896   2.81603
   D11       -1.31575   0.00006   0.00831   0.00000   0.00831  -1.30744
   D12       -2.35924  -0.00053   0.03991   0.00000   0.03990  -2.31934
   D13       -0.33447   0.00007   0.04611   0.00000   0.04611  -0.28836
   D14        1.82590   0.00006   0.04545   0.00000   0.04546   1.87135
   D15       -0.72187  -0.00002  -0.00481   0.00000  -0.00481  -0.72668
   D16        1.44530  -0.00010  -0.00264   0.00000  -0.00264   1.44266
   D17       -2.77784  -0.00003  -0.00469   0.00000  -0.00469  -2.78253
   D18        2.41967  -0.00001  -0.04148   0.00000  -0.04148   2.37819
   D19       -1.69634  -0.00009  -0.03931   0.00000  -0.03931  -1.73565
   D20        0.36370  -0.00002  -0.04136   0.00000  -0.04136   0.32234
   D21        3.05184  -0.00002  -0.03339   0.00000  -0.03339   3.01846
   D22       -0.12989  -0.00035  -0.03700   0.00000  -0.03700  -0.16689
   D23       -0.08970  -0.00003   0.00486   0.00000   0.00486  -0.08484
   D24        3.01175  -0.00036   0.00125   0.00000   0.00124   3.01300
   D25       -0.66376   0.00045   0.00237   0.00000   0.00235  -0.66141
   D26       -2.75547   0.00029  -0.00037   0.00000  -0.00037  -2.75584
   D27        1.45129   0.00005   0.00256   0.00000   0.00256   1.45385
   D28        2.62526   0.00036   0.00575   0.00000   0.00574   2.63100
   D29        0.53355   0.00020   0.00302   0.00000   0.00301   0.53656
   D30       -1.54288  -0.00003   0.00595   0.00000   0.00595  -1.53693
   D31        0.20563  -0.00008   0.00764   0.00000   0.00763   0.21326
   D32       -2.97837  -0.00015   0.00478   0.00000   0.00478  -2.97359
   D33       -3.08354   0.00021   0.00435   0.00000   0.00434  -3.07920
   D34        0.01565   0.00014   0.00148   0.00000   0.00148   0.01713
   D35        3.00049  -0.00017  -0.00591   0.00000  -0.00591   2.99458
   D36       -0.15080  -0.00015  -0.00793   0.00000  -0.00793  -0.15873
   D37        0.00708  -0.00015  -0.00238   0.00000  -0.00238   0.00469
   D38        3.13897  -0.00013  -0.00440   0.00000  -0.00441   3.13457
   D39       -0.11901  -0.00018  -0.00364   0.00000  -0.00364  -0.12265
   D40        3.07666  -0.00003  -0.00137   0.00000  -0.00137   3.07529
   D41       -2.92383  -0.00005   0.00460   0.00000   0.00461  -2.91923
   D42        0.27184   0.00009   0.00687   0.00000   0.00687   0.27871
   D43       -1.53291   0.00046   0.02175   0.00000   0.02175  -1.51116
   D44        2.63582  -0.00002   0.01358   0.00000   0.01358   2.64940
   D45        0.58965   0.00009   0.01366   0.00000   0.01366   0.60330
   D46        1.27990   0.00024   0.01161   0.00000   0.01162   1.29152
   D47       -0.83456  -0.00025   0.00345   0.00000   0.00345  -0.83110
   D48       -2.88073  -0.00013   0.00353   0.00000   0.00353  -2.87720
   D49        2.85332  -0.00029  -0.02511   0.00000  -0.02511   2.82821
   D50       -1.31955   0.00015  -0.02169   0.00000  -0.02169  -1.34124
   D51        0.72902  -0.00025  -0.02620   0.00000  -0.02620   0.70281
   D52        0.71839  -0.00008  -0.02776   0.00000  -0.02775   0.69063
   D53        2.82871   0.00036  -0.02434   0.00000  -0.02434   2.80437
   D54       -1.40591  -0.00004  -0.02885   0.00000  -0.02885  -1.43477
   D55       -1.42052  -0.00001  -0.02478   0.00000  -0.02477  -1.44529
   D56        0.68980   0.00043  -0.02135   0.00000  -0.02136   0.66844
   D57        2.73836   0.00003  -0.02586   0.00000  -0.02587   2.71249
   D58        0.78502   0.00016   0.00194   0.00000   0.00194   0.78696
   D59       -1.32357   0.00022   0.00355   0.00000   0.00355  -1.32003
   D60        2.90188   0.00017   0.00399   0.00000   0.00399   2.90587
   D61       -1.40744  -0.00010  -0.00035   0.00000  -0.00035  -1.40779
   D62        2.76715  -0.00005   0.00126   0.00000   0.00126   2.76841
   D63        0.70942  -0.00010   0.00170   0.00000   0.00170   0.71112
   D64        2.83699  -0.00012  -0.00042   0.00000  -0.00042   2.83658
   D65        0.72840  -0.00006   0.00119   0.00000   0.00118   0.72959
   D66       -1.32933  -0.00011   0.00163   0.00000   0.00163  -1.32770
   D67        0.99791  -0.00013  -0.01139   0.00000  -0.01139   0.98652
   D68        3.07665  -0.00010  -0.01146   0.00000  -0.01146   3.06519
   D69       -1.11408  -0.00017  -0.01225   0.00000  -0.01225  -1.12633
   D70       -3.10183   0.00004  -0.00919   0.00000  -0.00919  -3.11102
   D71       -1.02309   0.00006  -0.00926   0.00000  -0.00926  -1.03236
   D72        1.06936   0.00000  -0.01005   0.00000  -0.01005   1.05931
   D73       -1.06058   0.00007  -0.00810   0.00000  -0.00810  -1.06868
   D74        1.01816   0.00010  -0.00818   0.00000  -0.00818   1.00999
   D75        3.11061   0.00003  -0.00896   0.00000  -0.00896   3.10165
   D76       -0.94680   0.00011   0.00294   0.00000   0.00293  -0.94387
   D77        1.18077  -0.00001   0.00311   0.00000   0.00311   1.18388
   D78       -2.95288  -0.00005   0.00072   0.00000   0.00072  -2.95216
   D79        1.15864   0.00016   0.00256   0.00000   0.00255   1.16119
   D80       -2.99697   0.00004   0.00273   0.00000   0.00273  -2.99425
   D81       -0.84744   0.00000   0.00034   0.00000   0.00034  -0.84710
   D82       -3.05452   0.00006   0.00102   0.00000   0.00102  -3.05350
   D83       -0.92694  -0.00007   0.00119   0.00000   0.00119  -0.92575
   D84        1.22258  -0.00010  -0.00119   0.00000  -0.00119   1.22139
   D85       -2.96209  -0.00024   0.00454   0.00000   0.00454  -2.95755
   D86        0.22303  -0.00018   0.00740   0.00000   0.00740   0.23043
   D87        0.21979   0.00011   0.00815   0.00000   0.00815   0.22794
   D88       -2.87827   0.00016   0.01101   0.00000   0.01101  -2.86726
   D89       -3.13836  -0.00014  -0.00091   0.00000  -0.00092  -3.13928
   D90       -0.02443   0.00008   0.00592   0.00000   0.00592  -0.01851
   D91       -0.04060  -0.00020  -0.00384   0.00000  -0.00384  -0.04444
   D92        3.07333   0.00001   0.00300   0.00000   0.00300   3.07633
   D93       -0.02082  -0.00007  -0.00428   0.00000  -0.00428  -0.02510
   D94        3.10769  -0.00003  -0.00337   0.00000  -0.00338   3.10431
   D95        3.13073  -0.00009  -0.00217   0.00000  -0.00217   3.12857
   D96       -0.02394  -0.00006  -0.00126   0.00000  -0.00127  -0.02521
   D97       -0.01440   0.00029   0.00654   0.00000   0.00654  -0.00787
   D98        3.12864  -0.00011  -0.00582   0.00000  -0.00582   3.12282
   D99       -3.13215   0.00013   0.00068   0.00000   0.00067  -3.13147
   D100       0.01090  -0.00028  -0.01169   0.00000  -0.01169  -0.00078
   D101      -3.12870  -0.00016  -0.00255   0.00000  -0.00256  -3.13126
   D102       0.01133   0.00027   0.01065   0.00000   0.01065   0.02198
   D103       0.02710  -0.00020  -0.00356   0.00000  -0.00357   0.02353
   D104      -3.11606   0.00023   0.00964   0.00000   0.00964  -3.10641
   D105      -0.20941   0.00012   0.00117   0.00000   0.00117  -0.20824
   D106       2.87888  -0.00009  -0.00120   0.00000  -0.00119   2.87768
   D107       2.91863   0.00016   0.00211   0.00000   0.00211   2.92075
   D108      -0.27626  -0.00006  -0.00025   0.00000  -0.00025  -0.27651
   D109      -1.68610  -0.00054  -0.05347   0.00000  -0.05347  -1.73957
   D110       1.46648  -0.00055  -0.05186   0.00000  -0.05186   1.41462
   D111       0.41450  -0.00031  -0.04719   0.00000  -0.04719   0.36731
   D112      -2.71610  -0.00031  -0.04558   0.00000  -0.04558  -2.76168
   D113       2.47171   0.00021  -0.04436   0.00000  -0.04436   2.42735
   D114      -0.65889   0.00020  -0.04275   0.00000  -0.04275  -0.70164
   D115       0.01895  -0.00007  -0.00272   0.00000  -0.00272   0.01623
   D116      -3.12048   0.00009   0.00041   0.00000   0.00041  -3.12007
   D117      -3.13358  -0.00007  -0.00433   0.00000  -0.00433  -3.13791
   D118       0.01018   0.00010  -0.00120   0.00000  -0.00120   0.00897
   D119       3.11756   0.00003   0.00298   0.00000   0.00298   3.12054
   D120      -0.03510   0.00000   0.00546   0.00000   0.00546  -0.02964
   D121      -0.01331   0.00002   0.00454   0.00000   0.00454  -0.00877
   D122       3.11722   0.00000   0.00702   0.00000   0.00702   3.12424
   D123       3.14099   0.00006   0.00134   0.00000   0.00134  -3.14086
   D124       0.00017   0.00016   0.00298   0.00000   0.00298   0.00315
   D125      -0.00274  -0.00010  -0.00174   0.00000  -0.00174  -0.00448
   D126       3.13963  -0.00001  -0.00010   0.00000  -0.00010   3.13953
   D127       0.00885  -0.00014  -0.00482   0.00000  -0.00482   0.00403
   D128      -3.13437  -0.00012  -0.00514   0.00000  -0.00514  -3.13951
   D129      -3.12149  -0.00011  -0.00734   0.00000  -0.00734  -3.12883
   D130       0.01848  -0.00010  -0.00766   0.00000  -0.00766   0.01081
   D131       3.13342   0.00027   0.00675   0.00000   0.00675   3.14016
   D132      -0.00184  -0.00002   0.00147   0.00000   0.00147  -0.00037
   D133      -0.00895   0.00017   0.00510   0.00000   0.00510  -0.00385
   D134       3.13898  -0.00011  -0.00018   0.00000  -0.00018   3.13880
   D135      -3.13637  -0.00015  -0.00353   0.00000  -0.00353  -3.13991
   D136      -0.00114   0.00014   0.00176   0.00000   0.00176   0.00062
   D137       0.00682  -0.00016  -0.00321   0.00000  -0.00321   0.00361
   D138      -3.14113   0.00012   0.00208   0.00000   0.00208  -3.13905
         Item               Value     Threshold  Converged?
 Maximum Force            0.005795     0.000450     NO 
 RMS     Force            0.000782     0.000300     NO 
 Maximum Displacement     0.215231     0.001800     NO 
 RMS     Displacement     0.035742     0.001200     NO 
 Predicted change in Energy=-8.336718D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.003216    1.399812    1.521218
      2          9           0       -7.248937   -0.022531   -2.847492
      3          8           0        5.309333   -2.060919   -0.117417
      4          8           0        4.094388    2.307697    0.381180
      5          8           0        1.479735    2.971036    0.838923
      6          8           0       -0.946937    2.084964    1.250922
      7          8           0       -1.811652   -2.042923    0.776441
      8          7           0        4.587696    0.219259   -0.412504
      9          7           0        2.007904   -0.661880    0.457969
     10          7           0       -2.686358   -0.115026    1.655638
     11          6           0        4.249094   -1.187361   -0.534962
     12          6           0        5.902850    0.641752   -0.885778
     13          6           0        6.997934   -0.361735   -0.490119
     14          6           0        3.071232   -1.633061    0.376837
     15          6           0        6.554841   -1.786794   -0.754802
     16          6           0        3.721594    1.131313    0.171489
     17          6           0        2.324859    0.709849    0.494246
     18          6           0        5.934769    0.881448   -2.397211
     19          6           0        0.727711   -1.071159    0.675662
     20          6           0        1.333408    1.628291    0.771537
     21          6           0       -0.317413   -0.204648    0.933084
     22          6           0       -0.088298    1.223994    1.016038
     23          6           0       -1.653560   -0.837180    1.095684
     24          6           0       -4.008177   -0.670225    1.751816
     25          6           0       -4.865687   -0.468238    0.534063
     26          6           0       -5.834270    0.554602    0.476093
     27          6           0       -4.713408   -1.320891   -0.563176
     28          6           0       -6.644875    0.711664   -0.662230
     29          6           0       -5.503351   -1.184104   -1.698904
     30          6           0       -6.472697   -0.163436   -1.746731
     31          1           0        4.020056   -1.404702   -1.623045
     32          1           0        6.139389    1.629494   -0.379830
     33          1           0        7.231365   -0.241389    0.599630
     34          1           0        7.927120   -0.136428   -1.070791
     35          1           0        2.666716   -2.596895   -0.040897
     36          1           0        3.477458   -1.832679    1.411593
     37          1           0        6.460435   -1.982558   -1.856174
     38          1           0        7.256856   -2.531478   -0.294125
     39          1           0        5.164533    1.632781   -2.693677
     40          1           0        6.940730    1.276487   -2.677343
     41          1           0        5.750039   -0.062462   -2.962553
     42          1           0        0.539026   -2.166714    0.627132
     43          1           0        2.408567    3.233659    0.707419
     44          1           0       -2.602763    0.876627    1.722527
     45          1           0       -4.512101   -0.194710    2.642498
     46          1           0       -3.916594   -1.781052    1.940048
     47          1           0       -3.940359   -2.109304   -0.515574
     48          1           0       -7.399407    1.509395   -0.701016
     49          1           0       -5.379979   -1.858943   -2.557436
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.760305   0.000000
     3  O   11.943013  13.012243   0.000000
     4  O   10.202232  12.021868   4.561743   0.000000
     5  O    7.676512   9.936841   6.395388   2.736047   0.000000
     6  O    5.109643   7.807288   7.628998   5.120646   2.616028
     7  O    5.475064   6.839514   7.176888   7.346117   5.998076
     8  N   10.830531  12.086915   2.409782   2.287982   4.335639
     9  N    8.340211   9.850074   3.631503   3.630110   3.690823
    10  N    3.648883   6.411229   8.417916   7.312479   5.248536
    11  C   10.771778  11.785981   1.435811   3.616446   5.181619
    12  C   12.170566  13.313868   2.871772   2.766060   5.288109
    13  C   13.273223  14.444570   2.424357   4.039259   6.582115
    14  C    9.636054  10.931423   2.331618   4.071418   4.893271
    15  C   13.154449  14.072536   1.425726   4.910107   7.136779
    16  C    9.821700  11.436702   3.576972   1.251729   2.975900
    17  C    8.419475  10.166669   4.118054   2.386867   2.438444
    18  C   12.575304  13.222331   3.774408   3.625004   5.889506
    19  C    7.219837   8.782889   4.753931   4.778902   4.114795
    20  C    7.378365   9.459346   5.496225   2.870014   1.352375
    21  C    5.937049   7.897591   6.017439   5.106904   3.650148
    22  C    5.939055   8.231370   6.419485   4.367186   2.354199
    23  C    4.909656   6.893514   7.172937   6.590878   4.938216
    24  C    2.884165   5.663539   9.604377   8.740607   6.649010
    25  C    2.399595   4.160944  10.319500   9.381478   7.223983
    26  C    1.354698   3.657948  11.461810  10.082688   7.711386
    27  C    3.662038   3.651404  10.059905   9.572655   7.664303
    28  C    2.377544   2.383129  12.283612  10.907236   8.565484
    29  C    4.158806   2.390728  10.962848  10.422860   8.512887
    30  C    3.652896   1.354281  12.044557  11.058833   8.930381
    31  H   10.872795  11.419276   2.088007   4.219520   5.626864
    32  H   12.292665  13.713709   3.791702   2.284979   4.999747
    33  H   13.367759  14.886561   2.742089   4.047986   6.592282
    34  H   14.252467  15.280129   3.386059   4.771981   7.407571
    35  H    9.673758  10.621888   2.697508   5.125565   5.760631
    36  H   10.017195  11.682123   2.397026   4.311040   5.233978
    37  H   13.348775  13.884210   2.086732   5.386114   7.523896
    38  H   13.949195  14.940969   2.011342   5.820211   8.058324
    39  H   11.938938  12.524295   4.505718   3.324977   5.277114
    40  H   13.608412  14.250019   4.511425   4.303444   6.712533
    41  H   12.664180  12.999547   3.504690   4.420339   6.472159
    42  H    7.504694   8.793345   4.829221   5.720266   5.227453
    43  H    8.647738  10.793866   6.093222   1.950852   0.974163
    44  H    3.446350   6.578791   8.638046   6.978467   4.672697
    45  H    2.454219   6.136767  10.371134   9.243768   7.012626
    46  H    3.827180   6.092409   9.456702   9.128185   7.274282
    47  H    4.551680   4.554026   9.258384   9.212558   7.551287
    48  H    2.626724   2.641363  13.213622  11.572197   9.129456
    49  H    5.257691   2.636199  10.966124  10.759181   9.050947
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.244092   0.000000
     8  N    6.072891   6.890770   0.000000
     9  N    4.111571   4.074029   2.861722   0.000000
    10  N    2.833608   2.292355   7.569731   4.875404   0.000000
    11  C    6.395016   6.259744   1.451973   2.506985   7.351811
    12  C    7.319011   8.335705   1.460177   4.321541   8.989216
    13  C    8.493441   9.057559   2.480489   5.088159   9.922231
    14  C    5.543773   4.916322   2.520676   1.442374   6.090125
    15  C    8.676988   8.509319   2.830385   4.838479   9.695607
    16  C    4.885674   6.407695   1.386731   2.496868   6.694618
    17  C    3.628795   4.976757   2.486625   1.408338   5.209756
    18  C    7.881320   8.867415   2.488406   5.094525   9.578225
    19  C    3.618906   2.720817   4.212929   1.361541   3.678371
    20  C    2.374517   4.834174   3.738678   2.407936   4.469822
    21  C    2.395756   2.374140   5.103959   2.417002   2.478309
    22  C    1.238427   3.701365   4.991507   2.874374   2.991986
    23  C    3.010372   1.257269   6.507224   3.720716   1.379032
    24  C    4.148873   2.767740   8.908675   6.153645   1.436907
    25  C    4.731736   3.444635   9.525497   6.876739   2.476320
    26  C    5.179613   4.797792  10.465153   7.935985   3.427693
    27  C    5.392319   3.276598   9.428961   6.830305   3.238236
    28  C    6.165436   5.746092  11.246132   8.832444   4.661092
    29  C    6.336338   4.526980  10.269054   7.832226   4.509027
    30  C    6.676470   5.623542  11.147148   8.776660   5.090660
    31  H    6.716284   6.338270   2.103538   2.988504   7.575554
    32  H    7.285796   8.834176   2.097042   4.798070   9.223898
    33  H    8.527644   9.222415   2.868030   5.242272   9.974585
    34  H    9.437893  10.094090   3.422223   6.135986  10.958093
    35  H    6.053684   4.585925   3.429137   2.104087   6.139488
    36  H    5.911769   5.331257   2.961487   2.107073   6.403321
    37  H    9.003773   8.681113   3.230996   5.188880   9.974183
    38  H    9.539441   9.144541   3.834708   5.622503  10.416733
    39  H    7.287962   8.615084   2.744911   5.016238   9.143734
    40  H    8.848740   9.977540   3.432783   6.157940  10.648562
    41  H    8.198433   8.664957   2.816587   5.105179   9.617862
    42  H    4.546863   2.358665   4.813049   2.109679   3.958580
    43  H    3.588078   6.757021   3.884512   3.924026   6.170176
    44  H    2.103390   3.169339   7.529488   5.022387   0.997415
    45  H    4.454637   3.767026   9.607846   6.892088   2.076915
    46  H    4.923396   2.419367   9.047579   6.208766   2.090457
    47  H    5.447290   2.491005   8.840846   6.198763   3.203721
    48  H    6.765775   6.784162  12.059781   9.723949   5.514108
    49  H    7.050522   4.886875  10.405489   8.068857   5.295926
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.490710   0.000000
    13  C    2.870504   1.537122   0.000000
    14  C    1.554794   3.845391   4.217448   0.000000
    15  C    2.392513   2.517953   1.515646   3.666029   0.000000
    16  C    2.480641   2.472925   3.660782   2.847263   4.171409
    17  C    2.891600   3.835507   4.894374   2.461724   5.068145
    18  C    3.254142   1.530655   2.512533   4.713591   3.193981
    19  C    3.725487   5.670469   6.417011   2.428399   6.042665
    20  C    4.258645   4.959813   6.135050   3.716482   6.423074
    21  C    4.896312   6.535772   7.454160   3.719233   7.251208
    22  C    5.199346   6.312666   7.416045   4.307432   7.505465
    23  C    6.133755   7.950645   8.808472   4.844980   8.467816
    24  C    8.583665  10.339567  11.236366   7.275690  10.913625
    25  C    9.205389  10.918306  11.908224   8.023479  11.568415
    26  C   10.282553  11.816187  12.901113   9.170807  12.668359
    27  C    8.963541  10.800971  11.750781   7.847401  11.279505
    28  C   11.058981  12.549910  13.686053  10.048888  13.434410
    29  C    9.821657  11.579997  12.586484   8.833671  12.110101
    30  C   10.838525  12.431562  13.530570   9.887160  13.165712
    31  H    1.132969   2.876882   3.352471   2.225296   2.706469
    32  H    3.395873   1.134711   2.171234   4.542070   3.461825
    33  H    3.328078   2.179754   1.120949   4.392390   2.163434
    34  H    3.862570   2.176572   1.118628   5.283482   2.169495
    35  H    2.175961   4.655665   4.894608   1.125660   4.035274
    36  H    2.191104   4.157312   4.263090   1.129419   3.763729
    37  H    2.695917   2.852994   2.186797   4.073718   1.122612
    38  H    3.303224   3.500397   2.193909   4.333219   1.122320
    39  H    3.667598   2.189919   3.492151   4.947291   4.169615
    40  H    4.231460   2.165593   2.733312   5.724203   3.637137
    41  H    3.067806   2.198241   2.785630   4.560078   2.914651
    42  H    4.009264   6.240752   6.798801   2.599904   6.184182
    43  H    4.947369   4.633169   5.951743   4.922740   6.673426
    44  H    7.503616   8.899656   9.929891   6.348515   9.853562
    45  H    9.372307  11.028127  11.929883   8.044191  11.685614
    46  H    8.553163  10.501273  11.271517   7.162070  10.812640
    47  H    8.241207  10.227127  11.077044   7.084181  10.502879
    48  H   11.957744  13.331803  14.519953  10.985039  14.338368
    49  H    9.862072  11.676906  12.638361   8.948964  12.070403
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494213   0.000000
    18  C    3.399823   4.628328   0.000000
    19  C    3.750788   2.399122   6.353635   0.000000
    20  C    2.512067   1.379639   5.636601   2.768229   0.000000
    21  C    4.321852   2.830281   7.166607   1.381808   2.472038
    22  C    3.903477   2.521892   6.931446   2.459564   1.498160
    23  C    5.798395   4.310782   8.528583   2.429324   3.886592
    24  C    8.092734   6.602533  10.885049   4.873140   5.897173
    25  C    8.742507   7.286524  11.272261   5.627581   6.548328
    26  C    9.578096   8.160626  12.119117   6.763322   7.253668
    27  C    8.814891   7.401300  11.027133   5.585952   6.858798
    28  C   10.408404   9.043980  12.699860   7.702171   8.157750
    29  C    9.693252   8.347325  11.644085   6.669141   7.794480
    30  C   10.453685   9.120395  12.468365   7.651002   8.395668
    31  H    3.121026   3.439176   3.080899   4.029248   4.706500
    32  H    2.529401   4.019999   2.161312   6.139532   4.941974
    33  H    3.792902   4.998975   3.452967   6.556814   6.189600
    34  H    4.564742   5.877997   2.600947   7.466948   7.070038
    35  H    3.880388   3.367165   5.322711   2.569254   4.504438
    36  H    3.222221   2.938444   5.283167   2.946628   4.121278
    37  H    4.616152   5.465941   2.961684   6.332848   6.799228
    38  H    5.111840   5.954185   4.221249   6.760381   7.316184
    39  H    3.246955   4.367883   1.116090   6.192667   5.165777
    40  H    4.301134   5.629060   1.116462   7.440141   6.592466
    41  H    3.919427   4.927249   1.115662   6.283141   6.025671
    42  H    4.605794   3.388432   6.895795   1.112743   3.879943
    43  H    2.535965   2.534180   5.254115   4.621444   1.933206
    44  H    6.516754   5.081137   9.479543   3.997732   4.118595
    45  H    8.698158   7.223381  11.648771   5.665001   6.402640
    46  H    8.363706   6.873912  11.088285   4.865407   6.368010
    47  H    8.347406   6.944085  10.488246   4.928252   6.590819
    48  H   11.161580   9.830019  13.456287   8.637392   8.856896
    49  H    9.961290   8.676173  11.642978   6.955386   8.265133
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449273   0.000000
    23  C    1.487220   2.589368   0.000000
    24  C    3.809045   4.415302   2.450022   0.000000
    25  C    4.573346   5.091109   3.281661   1.503012   0.000000
    26  C    5.587577   5.809976   4.449639   2.542103   1.409864
    27  C    4.775936   5.510172   3.514038   2.505974   1.397905
    28  C    6.589494   6.787324   5.513838   3.832677   2.447202
    29  C    5.897511   6.518638   4.769797   3.795667   2.430066
    30  C    6.713467   7.093547   5.635365   4.309354   2.806673
    31  H    5.175670   5.545572   6.316920   8.739661   9.191654
    32  H    6.839453   6.395073   8.306123  10.621004  11.240435
    33  H    7.556229   7.476510   8.918684  11.306579  12.099356
    34  H    8.484839   8.393600   9.847542  12.276130  12.897347
    35  H    3.946709   4.827671   4.801375   7.174962   7.848494
    36  H    4.156982   4.713207   5.236235   7.582993   8.499401
    37  H    7.541893   7.836930   8.709895  11.150410  11.674221
    38  H    8.018088   8.352926   9.175932  11.599617  12.324728
    39  H    6.825048   6.443704   8.182075  10.450113  10.744203
    40  H    8.240728   7.940470   9.621078  11.970201  12.359154
    41  H    7.211809   7.181249   8.478370  10.854374  11.184124
    42  H    2.162590   3.470113   2.606652   4.917464   5.666075
    43  H    4.393615   3.219990   5.763971   7.583250   8.163876
    44  H    2.648623   2.634830   2.056953   2.090167   2.888240
    45  H    4.529635   4.922207   3.313104   1.128435   2.155304
    46  H    4.056245   4.953780   2.593292   1.130378   2.145006
    47  H    4.341896   5.319312   3.073093   2.686374   2.156633
    48  H    7.467454   7.515454   6.461370   4.718852   3.443282
    49  H    6.367888   7.090565   5.317470   4.675954   3.428691
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.419480   0.000000
    28  C    1.406246   2.805647   0.000000
    29  C    2.804143   1.390179   2.443708   0.000000
    30  C    2.421594   2.415700   1.404133   1.408433   0.000000
    31  H   10.264161   8.797939  10.915261   9.526263  10.566641
    32  H   12.052241  11.248182  12.820280  12.050298  12.812016
    33  H   13.090442  12.049690  13.966053  12.974781  13.903698
    34  H   13.865289  12.706045  14.602370  13.485907  14.415699
    35  H    9.081078   7.507809   9.901432   8.455469   9.610436
    36  H    9.658289   8.441086  10.641243   9.526320  10.571990
    37  H   12.768571  11.267848  13.432553  11.991431  13.060899
    38  H   13.471998  12.034332  14.279762  12.907816  14.007795
    39  H   11.497112  10.527912  12.018209  11.078274  11.813054
    40  H   13.178237  12.125800  13.745850  12.722696  13.522554
    41  H   12.099640  10.808533  12.630307  11.379529  12.283473
    42  H    6.931615   5.451634   7.845760   6.548762   7.668939
    43  H    8.670365   8.548735   9.497432   9.375791   9.820386
    44  H    3.478496   3.808982   4.696056   4.936214   5.300366
    45  H    2.646301   3.403697   4.036269   4.561715   4.807312
    46  H    3.357965   2.666981   4.519845   4.014488   4.768929
    47  H    3.415655   1.105199   3.910725   2.167765   3.422701
    48  H    2.178731   3.904370   1.098725   3.441765   2.179604
    49  H    3.903060   2.170458   3.435082   1.098956   2.173941
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.904293   0.000000
    33  H    4.075057   2.377384   0.000000
    34  H    4.144714   2.606125   1.812567   0.000000
    35  H    2.399176   5.480575   5.176360   5.898002   0.000000
    36  H    3.112331   4.720351   4.157319   5.370194   1.830589
    37  H    2.518673   3.915301   3.107568   2.485194   4.250287
    38  H    3.675939   4.309265   2.458446   2.605518   4.597585
    39  H    3.417950   2.510825   4.316269   3.660020   5.582695
    40  H    4.102518   2.458725   3.623116   2.355908   6.342013
    41  H    2.566852   3.112036   3.862058   2.885120   4.946343
    42  H    4.214443   6.840266   6.963837   7.847862   2.271208
    43  H    5.435287   4.204103   5.945330   6.706261   5.884044
    44  H    7.762670   9.022857   9.960970  10.941085   6.553048
    45  H    9.615437  11.221249  11.919919  12.981761   8.031595
    46  H    8.707909  10.869059  11.333325  12.330591   6.923129
    47  H    8.067910  10.751668  11.381573  12.043154   6.642026
    48  H   11.821431  13.543138  14.792444  15.419076  10.891474
    49  H    9.457277  12.231395  13.100746  13.500224   8.463265
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.427067   0.000000
    38  H    4.204955   1.837281   0.000000
    39  H    5.631063   3.930833   5.241824   0.000000
    40  H    6.195205   3.395051   4.503361   1.811654   0.000000
    41  H    5.237504   2.327123   3.935358   1.813549   1.814352
    42  H    3.059631   6.423691   6.790509   6.845382   7.984799
    43  H    5.225530   7.085094   7.599065   4.661073   5.985619
    44  H    6.663791  10.154979  10.625167   8.966913  10.516512
    45  H    8.248098  11.992956  12.352837  11.200523  12.713476
    46  H    7.413092  11.051453  11.419310  10.751396  12.188122
    47  H    7.669062  10.487602  11.207360  10.081984  11.598920
    48  H   11.573192  14.339572  15.208559  12.721577  14.477557
    49  H    9.706084  11.861806  12.855524  11.108440  12.713976
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.668462   0.000000
    43  H    5.958065   5.715388   0.000000
    44  H    9.622951   4.509175   5.630229   0.000000
    45  H   11.693828   5.784841   7.962028   2.374801   0.000000
    46  H   10.974190   4.661011   8.165437   2.972662   1.834270
    47  H   10.202014   4.623199   8.387600   3.964094   3.737108
    48  H   13.434777   8.848530  10.057492   5.411261   4.734933
    49  H   11.281346   6.728359   9.861812   5.789158   5.528308
                   46         47         48         49
    46  H    0.000000
    47  H    2.477578   0.000000
    48  H    5.471037   5.009429   0.000000
    49  H    4.730213   2.510853   4.343971   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.111038    1.802832   -0.628356
      2          9           0        7.259219   -1.408967    2.692266
      3          8           0       -5.250317   -1.871629   -0.859626
      4          8           0       -4.003172    2.255783    0.629871
      5          8           0       -1.376304    3.017047    0.552414
      6          8           0        1.053809    2.368661   -0.167133
      7          8           0        1.887575   -1.560182   -1.538755
      8          7           0       -4.523337    0.037800    0.418119
      9          7           0       -1.930665   -0.407072   -0.708644
     10          7           0        2.790001    0.545886   -1.468082
     11          6           0       -4.194483   -1.284381   -0.083798
     12          6           0       -5.845801    0.227648    1.007326
     13          6           0       -6.937585   -0.485470    0.193559
     14          6           0       -3.000361   -1.300798   -1.079382
     15          6           0       -6.507287   -1.888044   -0.186981
     16          6           0       -3.640761    1.101727    0.307941
     17          6           0       -2.239831    0.845650   -0.144267
     18          6           0       -5.907644   -0.219731    2.469835
     19          6           0       -0.648354   -0.696714   -1.063015
     20          6           0       -1.238222    1.779039    0.025928
     21          6           0        0.406243    0.180567   -0.896892
     22          6           0        0.186148    1.503710   -0.348035
     23          6           0        1.742225   -0.334602   -1.298857
     24          6           0        4.110682    0.071252   -1.776665
     25          6           0        4.943929   -0.293254   -0.580053
     26          6           0        5.916297    0.587142   -0.063218
     27          6           0        4.764740   -1.538725    0.028906
     28          6           0        6.704058    0.217761    1.041553
     29          6           0        5.531794   -1.924903    1.122109
     30          6           0        6.505123   -1.042019    1.628892
     31          1           0       -3.989025   -1.960200    0.802020
     32          1           0       -6.066842    1.340345    0.982525
     33          1           0       -7.147893    0.103992   -0.736404
     34          1           0       -7.877383   -0.525169    0.798978
     35          1           0       -2.609442   -2.355594   -1.120598
     36          1           0       -3.386185   -1.020599   -2.103206
     37          1           0       -6.436594   -2.548475    0.718055
     38          1           0       -7.203435   -2.345449   -0.939153
     39          1           0       -5.139874    0.314773    3.078515
     40          1           0       -6.917145    0.025987    2.878515
     41          1           0       -5.739403   -1.318400    2.566390
     42          1           0       -0.466279   -1.704925   -1.497246
     43          1           0       -2.306303    3.207953    0.770704
     44          1           0        2.712842    1.467367   -1.094243
     45          1           0        4.635264    0.882448   -2.359881
     46          1           0        4.017354   -0.842982   -2.434860
     47          1           0        3.988840   -2.215701   -0.372526
     48          1           0        7.461675    0.907230    1.438854
     49          1           0        5.387328   -2.906265    1.595147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3613606      0.0551578      0.0534049
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.3053505270 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330413845396     A.U. after   14 cycles
             Convg  =    0.6042D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000074762   -0.000118686   -0.000265574
      2        9           0.000290004    0.000016541    0.000333699
      3        8           0.000440616    0.000405826   -0.000364261
      4        8          -0.000081975   -0.000585176   -0.000514081
      5        8           0.000797342    0.001164688    0.000023701
      6        8          -0.001065878    0.000876588    0.000493668
      7        8           0.000396173    0.000916681    0.000388765
      8        7          -0.001515895    0.000169181    0.000787792
      9        7           0.000350373    0.001213541   -0.000046641
     10        7           0.001747655   -0.000419250   -0.000062068
     11        6           0.000518269    0.001828632   -0.000011855
     12        6          -0.001095000    0.000080670    0.000374087
     13        6          -0.000673768   -0.000220417   -0.000094542
     14        6           0.001523924   -0.000694701    0.000042702
     15        6          -0.000472552    0.000224108    0.000175772
     16        6           0.002224344   -0.001888958   -0.000594585
     17        6           0.001142013   -0.000040384   -0.000758453
     18        6           0.000066263   -0.000142324    0.000404277
     19        6          -0.002236374    0.000082855    0.000305811
     20        6          -0.000231869   -0.000558351    0.000032745
     21        6          -0.000987221   -0.000914826    0.000274912
     22        6          -0.000224713   -0.001084740   -0.000481038
     23        6           0.000812081   -0.000209201   -0.000483836
     24        6          -0.000919765   -0.000220677    0.000019112
     25        6          -0.000691354   -0.000146628   -0.000693361
     26        6          -0.000016280   -0.000309274   -0.000308184
     27        6          -0.000556895    0.000409955   -0.000637017
     28        6           0.000332366   -0.000568782   -0.000145031
     29        6           0.000086356    0.000533507    0.000703062
     30        6           0.000024666    0.000028009    0.000569472
     31        1          -0.000011694    0.000116305   -0.000013181
     32        1          -0.000012731   -0.000034589    0.000057283
     33        1           0.000029129   -0.000022415    0.000138927
     34        1           0.000178355   -0.000068095   -0.000234785
     35        1           0.000220407   -0.000525249   -0.000210713
     36        1           0.000269236   -0.000127813    0.000106037
     37        1          -0.000040260    0.000058033   -0.000105661
     38        1           0.000270244   -0.000149490    0.000199881
     39        1          -0.000151249    0.000146300   -0.000039198
     40        1           0.000049381   -0.000017348    0.000067987
     41        1          -0.000021056   -0.000214057    0.000050483
     42        1          -0.000450634   -0.000346757    0.000036116
     43        1          -0.000092591    0.000813551    0.000091456
     44        1           0.000024905    0.000142338    0.000120054
     45        1           0.000008251    0.000348999    0.000176452
     46        1          -0.000174527    0.000088742    0.000217682
     47        1           0.000030272   -0.000057805   -0.000058729
     48        1          -0.000053458    0.000069668   -0.000016883
     49        1           0.000019876   -0.000048728   -0.000052258
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002236374 RMS     0.000585532

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003270208 RMS     0.000453916
 Search for a local minimum.
 Step number  20 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   19   20
     Eigenvalues ---    0.00044   0.00075   0.00270   0.00491   0.00668
     Eigenvalues ---    0.00805   0.00969   0.01132   0.01155   0.01285
     Eigenvalues ---    0.01409   0.01490   0.01576   0.01589   0.01632
     Eigenvalues ---    0.01722   0.01806   0.01956   0.02040   0.02076
     Eigenvalues ---    0.02152   0.02155   0.02155   0.02156   0.02157
     Eigenvalues ---    0.02168   0.02184   0.02267   0.02419   0.03070
     Eigenvalues ---    0.03383   0.03733   0.03946   0.04371   0.04428
     Eigenvalues ---    0.04771   0.04833   0.04905   0.05052   0.05227
     Eigenvalues ---    0.05374   0.05488   0.05558   0.05757   0.05767
     Eigenvalues ---    0.06020   0.06136   0.06360   0.06733   0.08010
     Eigenvalues ---    0.08097   0.08617   0.09591   0.10349   0.10416
     Eigenvalues ---    0.11652   0.12122   0.13494   0.14919   0.15118
     Eigenvalues ---    0.15477   0.15693   0.15964   0.15973   0.15999
     Eigenvalues ---    0.16006   0.16008   0.16095   0.17072   0.17632
     Eigenvalues ---    0.19730   0.20585   0.21414   0.22364   0.22607
     Eigenvalues ---    0.22751   0.23493   0.23570   0.23811   0.23965
     Eigenvalues ---    0.24493   0.24718   0.24942   0.24972   0.25013
     Eigenvalues ---    0.25096   0.25111   0.25233   0.25876   0.28181
     Eigenvalues ---    0.28665   0.29512   0.29996   0.31153   0.32018
     Eigenvalues ---    0.32770   0.33218   0.33361   0.33868   0.33905
     Eigenvalues ---    0.33917   0.33946   0.34071   0.34092   0.34194
     Eigenvalues ---    0.34219   0.34247   0.34256   0.34262   0.34472
     Eigenvalues ---    0.35104   0.35231   0.35294   0.35341   0.35731
     Eigenvalues ---    0.37737   0.38660   0.39575   0.40155   0.41979
     Eigenvalues ---    0.42451   0.42754   0.43251   0.43921   0.44763
     Eigenvalues ---    0.46455   0.46481   0.47094   0.48200   0.50590
     Eigenvalues ---    0.52167   0.53402   0.56717   0.57262   0.63809
     Eigenvalues ---    0.70106   0.73112   0.82891   0.91349   0.97708
     Eigenvalues ---    1.042171000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19
 RFO step:  Lambda=-7.79170775D-05.
 DIIS coeffs:      1.00331     -0.00331
 Maximum step size (   0.227) exceeded in Quadratic search.
    -- Step size scaled by   0.264
 Iteration  1 RMS(Cart)=  0.05861157 RMS(Int)=  0.00064813
 Iteration  2 RMS(Cart)=  0.00127641 RMS(Int)=  0.00004895
 Iteration  3 RMS(Cart)=  0.00000053 RMS(Int)=  0.00004895
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56001  -0.00027   0.00000  -0.00025  -0.00025   2.55976
    R2        2.55922  -0.00044   0.00000  -0.00015  -0.00015   2.55907
    R3        2.71329  -0.00010   0.00000  -0.00136  -0.00137   2.71192
    R4        2.69423  -0.00070   0.00000  -0.00127  -0.00129   2.69294
    R5        2.36542  -0.00060   0.00000   0.00024   0.00025   2.36567
    R6        3.68658   0.00026  -0.00001  -0.00192  -0.00190   3.68467
    R7        2.55562   0.00195   0.00000   0.00098   0.00097   2.55659
    R8        1.84090   0.00030   0.00000   0.00019   0.00021   1.84111
    R9        2.34029   0.00140   0.00000   0.00091   0.00092   2.34121
   R10        3.97483  -0.00021  -0.00002  -0.01651  -0.01651   3.95833
   R11        2.37589  -0.00103   0.00000  -0.00045  -0.00045   2.37544
   R12        2.74383  -0.00173   0.00000  -0.00189  -0.00194   2.74189
   R13        2.75934  -0.00140   0.00000  -0.00098  -0.00096   2.75837
   R14        2.62054  -0.00327   0.00000  -0.00270  -0.00274   2.61780
   R15        2.72569   0.00214   0.00000   0.00132   0.00136   2.72705
   R16        2.66137   0.00022   0.00000   0.00007   0.00013   2.66150
   R17        2.57294   0.00245   0.00000   0.00055   0.00057   2.57351
   R18        2.60599  -0.00015   0.00000   0.00244   0.00243   2.60842
   R19        2.71536   0.00154  -0.00001   0.00343   0.00342   2.71878
   R20        1.88484   0.00002   0.00000   0.00148   0.00149   1.88634
   R21        2.93813  -0.00004   0.00000   0.00056   0.00054   2.93867
   R22        2.14100  -0.00001   0.00000   0.00070   0.00070   2.14170
   R23        2.90474  -0.00032   0.00000  -0.00085  -0.00084   2.90390
   R24        2.89252  -0.00051   0.00000  -0.00023  -0.00023   2.89229
   R25        2.14429  -0.00001   0.00000   0.00040   0.00040   2.14469
   R26        2.86416  -0.00060   0.00000  -0.00063  -0.00063   2.86353
   R27        2.11829   0.00014   0.00000   0.00054   0.00054   2.11883
   R28        2.11390   0.00026   0.00000   0.00096   0.00096   2.11486
   R29        2.12719   0.00045   0.00000   0.00056   0.00056   2.12775
   R30        2.13429   0.00022   0.00000   0.00028   0.00028   2.13457
   R31        2.12143   0.00010   0.00000   0.00046   0.00047   2.12189
   R32        2.12088   0.00035   0.00000   0.00106   0.00106   2.12194
   R33        2.82365  -0.00057   0.00000  -0.00009  -0.00010   2.82356
   R34        2.60714   0.00088   0.00000   0.00111   0.00108   2.60822
   R35        2.10910   0.00021   0.00000   0.00044   0.00044   2.10955
   R36        2.10981   0.00002   0.00000   0.00005   0.00005   2.10986
   R37        2.10830   0.00016   0.00000   0.00029   0.00029   2.10858
   R38        2.61124  -0.00021   0.00000  -0.00044  -0.00043   2.61081
   R39        2.10278   0.00042   0.00000   0.00065   0.00065   2.10343
   R40        2.83111   0.00135   0.00000   0.00016   0.00015   2.83126
   R41        2.73873   0.00054   0.00000   0.00011   0.00011   2.73883
   R42        2.81044  -0.00116   0.00000  -0.00161  -0.00163   2.80881
   R43        2.84028   0.00078   0.00000   0.00132   0.00132   2.84160
   R44        2.13243   0.00028   0.00000   0.00049   0.00049   2.13292
   R45        2.13611  -0.00007   0.00000   0.00055   0.00055   2.13666
   R46        2.66426  -0.00039   0.00000  -0.00009  -0.00009   2.66417
   R47        2.64166  -0.00024   0.00000  -0.00015  -0.00015   2.64151
   R48        2.65742  -0.00068   0.00000  -0.00024  -0.00024   2.65718
   R49        2.62706  -0.00085   0.00000  -0.00065  -0.00065   2.62640
   R50        2.08852   0.00006   0.00000   0.00043   0.00043   2.08895
   R51        2.65343  -0.00098   0.00000  -0.00062  -0.00062   2.65280
   R52        2.07629   0.00009   0.00000   0.00025   0.00025   2.07654
   R53        2.66155  -0.00060   0.00000  -0.00043  -0.00043   2.66112
   R54        2.07673   0.00007   0.00000   0.00029   0.00029   2.07702
    A1        1.98024   0.00002   0.00000   0.00136   0.00131   1.98155
    A2        1.94347   0.00117   0.00000   0.00323   0.00319   1.94666
    A3        2.05218   0.00019   0.00000   0.00478   0.00466   2.05684
    A4        2.12589   0.00082   0.00000  -0.00163  -0.00220   2.12370
    A5        2.10450  -0.00102   0.00000  -0.00173  -0.00188   2.10263
    A6        2.08444  -0.00092   0.00000   0.00022   0.00006   2.08450
    A7        2.09411   0.00121   0.00000   0.00276   0.00272   2.09683
    A8        2.09472  -0.00028   0.00000   0.00042   0.00033   2.09504
    A9        2.11039   0.00092   0.00000  -0.00157  -0.00162   2.10876
   A10        2.07728  -0.00026  -0.00001  -0.00504  -0.00513   2.07215
   A11        2.04515  -0.00061   0.00000   0.00012   0.00006   2.04521
   A12        1.97433   0.00005   0.00000   0.00229   0.00234   1.97667
   A13        1.78693  -0.00013   0.00000   0.00056   0.00067   1.78761
   A14        1.88794  -0.00001   0.00000  -0.00072  -0.00075   1.88718
   A15        1.98768   0.00001   0.00000  -0.00432  -0.00453   1.98315
   A16        1.89018  -0.00001   0.00000   0.00225   0.00231   1.89249
   A17        1.93379   0.00009   0.00000  -0.00009  -0.00005   1.93373
   A18        1.94910   0.00011   0.00000   0.00014   0.00015   1.94925
   A19        1.96508  -0.00007   0.00000   0.00129   0.00130   1.96637
   A20        1.87036  -0.00002   0.00000  -0.00116  -0.00117   1.86919
   A21        1.91936  -0.00015   0.00000  -0.00143  -0.00144   1.91791
   A22        1.88073   0.00000   0.00000   0.00058   0.00059   1.88132
   A23        1.87509   0.00013   0.00000   0.00059   0.00059   1.87568
   A24        1.93970  -0.00007   0.00000   0.00173   0.00172   1.94142
   A25        1.90552   0.00001   0.00000   0.00043   0.00042   1.90594
   A26        1.90357   0.00009   0.00000  -0.00049  -0.00048   1.90309
   A27        1.90879   0.00003   0.00000   0.00004   0.00005   1.90884
   A28        1.91937  -0.00009   0.00000  -0.00152  -0.00152   1.91785
   A29        1.88604   0.00003   0.00000  -0.00023  -0.00023   1.88581
   A30        1.98063  -0.00050   0.00000  -0.00301  -0.00318   1.97745
   A31        1.90972   0.00035   0.00000   0.00288   0.00293   1.91265
   A32        1.90988   0.00036   0.00000  -0.00006  -0.00001   1.90987
   A33        1.87555   0.00004   0.00000   0.00000   0.00007   1.87562
   A34        1.89176  -0.00016   0.00000   0.00069   0.00072   1.89247
   A35        1.89433  -0.00009   0.00000  -0.00043  -0.00046   1.89387
   A36        1.93703  -0.00032   0.00000   0.00101   0.00099   1.93802
   A37        1.90880   0.00008   0.00000  -0.00001  -0.00001   1.90879
   A38        1.80838   0.00020   0.00000  -0.00059  -0.00057   1.80781
   A39        1.93893   0.00003   0.00000   0.00034   0.00034   1.93927
   A40        1.94907  -0.00002   0.00000  -0.00083  -0.00082   1.94825
   A41        1.91729   0.00005   0.00000   0.00003   0.00003   1.91731
   A42        2.09746  -0.00026   0.00000  -0.00135  -0.00123   2.09623
   A43        2.10284  -0.00026   0.00000  -0.00053  -0.00048   2.10236
   A44        2.08205   0.00050   0.00000   0.00199   0.00181   2.08386
   A45        2.07093  -0.00002   0.00000   0.00144   0.00139   2.07232
   A46        2.08501   0.00020   0.00000  -0.00031  -0.00027   2.08474
   A47        2.12632  -0.00019   0.00000  -0.00087  -0.00088   2.12544
   A48        1.93191   0.00004   0.00000   0.00002   0.00002   1.93194
   A49        1.89859  -0.00008   0.00000  -0.00020  -0.00020   1.89839
   A50        1.94381  -0.00021   0.00000  -0.00160  -0.00160   1.94222
   A51        1.89333   0.00005   0.00000   0.00003   0.00003   1.89336
   A52        1.89724   0.00010   0.00000   0.00127   0.00127   1.89851
   A53        1.89801   0.00011   0.00000   0.00052   0.00052   1.89853
   A54        2.15609  -0.00001   0.00000  -0.00035  -0.00037   2.15571
   A55        2.03579   0.00042   0.00000   0.00097   0.00098   2.03677
   A56        2.09125  -0.00040   0.00000  -0.00057  -0.00056   2.09068
   A57        2.20586  -0.00023   0.00000   0.00045   0.00041   2.20628
   A58        1.94173   0.00041   0.00000  -0.00002   0.00005   1.94178
   A59        2.13543  -0.00018   0.00000  -0.00039  -0.00042   2.13502
   A60        2.10511   0.00019   0.00000   0.00024   0.00025   2.10536
   A61        2.01881  -0.00048   0.00000  -0.00040  -0.00035   2.01846
   A62        2.15920   0.00029   0.00000   0.00017   0.00011   2.15931
   A63        2.09588  -0.00010   0.00000   0.00026   0.00030   2.09619
   A64        2.19761   0.00003   0.00000  -0.00048  -0.00050   2.19710
   A65        1.98964   0.00008   0.00000   0.00024   0.00022   1.98985
   A66        2.10730   0.00026   0.00000  -0.00001   0.00002   2.10732
   A67        2.08643  -0.00026   0.00000  -0.00016  -0.00013   2.08631
   A68        2.08808   0.00000   0.00000   0.00016   0.00010   2.08818
   A69        2.00278   0.00083   0.00000   0.00411   0.00411   2.00689
   A70        1.87634  -0.00035   0.00000   0.00041   0.00040   1.87674
   A71        1.89264  -0.00018   0.00000  -0.00316  -0.00316   1.88948
   A72        1.90508  -0.00024   0.00000   0.00199   0.00199   1.90707
   A73        1.88936  -0.00015   0.00000  -0.00301  -0.00301   1.88635
   A74        1.89531   0.00006   0.00000  -0.00053  -0.00052   1.89479
   A75        2.12089  -0.00032   0.00000   0.00253   0.00253   2.12342
   A76        2.08498   0.00053   0.00000  -0.00219  -0.00219   2.08280
   A77        2.07725  -0.00021   0.00000  -0.00032  -0.00032   2.07693
   A78        2.10203   0.00009   0.00000   0.00125   0.00125   2.10328
   A79        2.07479  -0.00025   0.00000  -0.00119  -0.00119   2.07360
   A80        2.10636   0.00016   0.00000  -0.00007  -0.00007   2.10629
   A81        2.11687  -0.00008   0.00000   0.00032   0.00032   2.11719
   A82        2.06861   0.00011   0.00000  -0.00148  -0.00149   2.06713
   A83        2.09767  -0.00003   0.00000   0.00113   0.00113   2.09880
   A84        2.07707  -0.00010   0.00000   0.00011   0.00011   2.07718
   A85        2.10078   0.00006   0.00000  -0.00011  -0.00011   2.10067
   A86        2.10533   0.00004   0.00000   0.00000   0.00000   2.10533
   A87        2.08303   0.00010   0.00000  -0.00012  -0.00012   2.08292
   A88        2.11066  -0.00006   0.00000  -0.00003  -0.00003   2.11063
   A89        2.08949  -0.00004   0.00000   0.00014   0.00014   2.08963
   A90        2.08593  -0.00009   0.00000   0.00002   0.00002   2.08595
   A91        2.09149  -0.00004   0.00000  -0.00009  -0.00009   2.09140
   A92        2.10576   0.00013   0.00000   0.00007   0.00007   2.10583
    D1       -0.92372  -0.00009   0.00000   0.00813   0.00805  -0.91567
    D2       -3.07032  -0.00004  -0.00001   0.01177   0.01185  -3.05847
    D3        1.17006  -0.00008  -0.00001   0.01190   0.01190   1.18195
    D4        1.02044  -0.00002   0.00000  -0.00283  -0.00284   1.01760
    D5       -1.12479   0.00010   0.00000  -0.00393  -0.00393  -1.12872
    D6        3.11468  -0.00010   0.00000  -0.00365  -0.00365   3.11103
    D7       -0.04948  -0.00001   0.00000   0.01014   0.01015  -0.03933
    D8        3.11099  -0.00003   0.00000   0.00715   0.00715   3.11814
    D9        0.78506  -0.00004   0.00000  -0.01164  -0.01159   0.77347
   D10        2.81603  -0.00017   0.00001  -0.01230  -0.01223   2.80381
   D11       -1.30744  -0.00005   0.00001  -0.01371  -0.01370  -1.32113
   D12       -2.31934  -0.00005   0.00003  -0.05546  -0.05540  -2.37474
   D13       -0.28836  -0.00018   0.00004  -0.05612  -0.05604  -0.34440
   D14        1.87135  -0.00007   0.00004  -0.05753  -0.05751   1.81384
   D15       -0.72668   0.00001   0.00000   0.01100   0.01099  -0.71569
   D16        1.44266  -0.00015   0.00000   0.01020   0.01019   1.45285
   D17       -2.78253  -0.00004   0.00000   0.01092   0.01091  -2.77162
   D18        2.37819   0.00007  -0.00004   0.05426   0.05424   2.43244
   D19       -1.73565  -0.00010  -0.00003   0.05345   0.05344  -1.68221
   D20        0.32234   0.00002  -0.00004   0.05418   0.05416   0.37650
   D21        3.01846   0.00017  -0.00003   0.04336   0.04328   3.06174
   D22       -0.16689  -0.00023  -0.00003   0.04620   0.04613  -0.12076
   D23       -0.08484   0.00013   0.00000  -0.00188  -0.00180  -0.08664
   D24        3.01300  -0.00027   0.00000   0.00095   0.00105   3.01405
   D25       -0.66141   0.00027   0.00000   0.00810   0.00814  -0.65326
   D26       -2.75584   0.00030   0.00000   0.00805   0.00809  -2.74775
   D27        1.45385  -0.00001   0.00000   0.00690   0.00691   1.46076
   D28        2.63100   0.00023   0.00001  -0.01763  -0.01760   2.61340
   D29        0.53656   0.00026   0.00000  -0.01767  -0.01766   0.51891
   D30       -1.53693  -0.00006   0.00001  -0.01882  -0.01884  -1.55577
   D31        0.21326  -0.00006   0.00001  -0.01910  -0.01908   0.19418
   D32       -2.97359  -0.00009   0.00000  -0.01291  -0.01290  -2.98649
   D33       -3.07920   0.00011   0.00000   0.00684   0.00685  -3.07235
   D34        0.01713   0.00009   0.00000   0.01303   0.01303   0.03017
   D35        2.99458  -0.00009  -0.00001   0.01172   0.01174   3.00632
   D36       -0.15873  -0.00003  -0.00001   0.01655   0.01656  -0.14217
   D37        0.00469  -0.00008   0.00000  -0.01414  -0.01415  -0.00945
   D38        3.13457  -0.00002   0.00000  -0.00931  -0.00932   3.12525
   D39       -0.12265  -0.00013   0.00000  -0.01406  -0.01404  -0.13668
   D40        3.07529   0.00000   0.00000  -0.01388  -0.01386   3.06143
   D41       -2.91923  -0.00015   0.00000   0.00740   0.00738  -2.91185
   D42        0.27871  -0.00002   0.00001   0.00758   0.00756   0.28627
   D43       -1.51116  -0.00011   0.00002   0.04599   0.04602  -1.46514
   D44        2.64940  -0.00009   0.00001   0.04045   0.04047   2.68986
   D45        0.60330   0.00012   0.00001   0.04251   0.04253   0.64583
   D46        1.29152  -0.00003   0.00001   0.02394   0.02394   1.31546
   D47       -0.83110  -0.00001   0.00000   0.01840   0.01839  -0.81272
   D48       -2.87720   0.00020   0.00000   0.02046   0.02045  -2.85675
   D49        2.82821   0.00003  -0.00002   0.02974   0.02970   2.85791
   D50       -1.34124   0.00019  -0.00002   0.03146   0.03143  -1.30981
   D51        0.70281   0.00002  -0.00002   0.03131   0.03130   0.73411
   D52        0.69063   0.00006  -0.00002   0.02891   0.02886   0.71949
   D53        2.80437   0.00021  -0.00002   0.03063   0.03059   2.83496
   D54       -1.43477   0.00004  -0.00003   0.03049   0.03046  -1.40431
   D55       -1.44529  -0.00001  -0.00002   0.02917   0.02916  -1.41613
   D56        0.66844   0.00015  -0.00002   0.03090   0.03089   0.69934
   D57        2.71249  -0.00002  -0.00002   0.03075   0.03077   2.74326
   D58        0.78696  -0.00002   0.00000  -0.00626  -0.00624   0.78073
   D59       -1.32003  -0.00002   0.00000  -0.00768  -0.00767  -1.32769
   D60        2.90587  -0.00012   0.00000  -0.00737  -0.00736   2.89851
   D61       -1.40779   0.00010   0.00000  -0.00696  -0.00696  -1.41475
   D62        2.76841   0.00010   0.00000  -0.00839  -0.00838   2.76002
   D63        0.71112   0.00000   0.00000  -0.00808  -0.00807   0.70304
   D64        2.83658   0.00002   0.00000  -0.00722  -0.00721   2.82937
   D65        0.72959   0.00002   0.00000  -0.00864  -0.00864   0.72095
   D66       -1.32770  -0.00007   0.00000  -0.00833  -0.00833  -1.33603
   D67        0.98652   0.00000  -0.00001  -0.01128  -0.01130   0.97523
   D68        3.06519   0.00004  -0.00001  -0.01136  -0.01137   3.05382
   D69       -1.12633   0.00000  -0.00001  -0.01183  -0.01185  -1.13818
   D70       -3.11102  -0.00001  -0.00001  -0.01124  -0.01124  -3.12227
   D71       -1.03236   0.00003  -0.00001  -0.01132  -0.01132  -1.04368
   D72        1.05931  -0.00002  -0.00001  -0.01179  -0.01179   1.04751
   D73       -1.06868  -0.00002  -0.00001  -0.01098  -0.01098  -1.07967
   D74        1.00999   0.00002  -0.00001  -0.01106  -0.01106   0.99892
   D75        3.10165  -0.00003  -0.00001  -0.01153  -0.01154   3.09011
   D76       -0.94387   0.00008   0.00000   0.00129   0.00131  -0.94256
   D77        1.18388  -0.00002   0.00000   0.00221   0.00222   1.18610
   D78       -2.95216   0.00005   0.00000   0.00190   0.00191  -2.95025
   D79        1.16119   0.00007   0.00000   0.00295   0.00296   1.16415
   D80       -2.99425  -0.00003   0.00000   0.00387   0.00387  -2.99037
   D81       -0.84710   0.00004   0.00000   0.00356   0.00356  -0.84354
   D82       -3.05350   0.00007   0.00000   0.00179   0.00180  -3.05170
   D83       -0.92575  -0.00003   0.00000   0.00271   0.00271  -0.92304
   D84        1.22139   0.00003   0.00000   0.00240   0.00240   1.22379
   D85       -2.95755  -0.00027   0.00000  -0.00350  -0.00349  -2.96104
   D86        0.23043  -0.00025   0.00001  -0.00986  -0.00985   0.22058
   D87        0.22794   0.00014   0.00001  -0.00632  -0.00634   0.22160
   D88       -2.86726   0.00015   0.00001  -0.01268  -0.01269  -2.87996
   D89       -3.13928  -0.00010   0.00000  -0.00449  -0.00449   3.13941
   D90       -0.01851  -0.00007   0.00001  -0.00119  -0.00118  -0.01969
   D91       -0.04444  -0.00012   0.00000   0.00196   0.00195  -0.04248
   D92        3.07633  -0.00009   0.00000   0.00526   0.00526   3.08159
   D93       -0.02510   0.00006   0.00000   0.00270   0.00270  -0.02240
   D94        3.10431   0.00008   0.00000   0.00425   0.00425   3.10856
   D95        3.12857  -0.00001   0.00000  -0.00228  -0.00227   3.12629
   D96       -0.02521   0.00001   0.00000  -0.00073  -0.00073  -0.02594
   D97       -0.00787  -0.00007   0.00001  -0.00802  -0.00801  -0.01588
   D98        3.12282   0.00007  -0.00001  -0.00639  -0.00640   3.11642
   D99       -3.13147  -0.00009   0.00000  -0.01087  -0.01088   3.14084
   D100      -0.00078   0.00005  -0.00001  -0.00925  -0.00926  -0.01004
   D101      -3.13126   0.00011   0.00000   0.01031   0.01030  -3.12096
   D102       0.02198  -0.00004   0.00001   0.00856   0.00857   0.03055
   D103       0.02353   0.00010   0.00000   0.00863   0.00863   0.03216
   D104      -3.10641  -0.00005   0.00001   0.00689   0.00690  -3.09951
   D105      -0.20824   0.00006   0.00000   0.00873   0.00873  -0.19951
   D106       2.87768  -0.00005   0.00000   0.00855   0.00856   2.88624
   D107       2.92075   0.00008   0.00000   0.01033   0.01033   2.93108
   D108      -0.27651  -0.00003   0.00000   0.01015   0.01016  -0.26635
   D109      -1.73957  -0.00007  -0.00005  -0.03326  -0.03331  -1.77288
   D110       1.41462  -0.00006  -0.00005  -0.03514  -0.03519   1.37943
   D111       0.36731  -0.00014  -0.00004  -0.02846  -0.02850   0.33881
   D112      -2.76168  -0.00013  -0.00004  -0.03035  -0.03038  -2.79206
   D113       2.42735  -0.00029  -0.00004  -0.02970  -0.02973   2.39762
   D114      -0.70164  -0.00027  -0.00004  -0.03158  -0.03162  -0.73325
   D115       0.01623   0.00000   0.00000  -0.00235  -0.00235   0.01388
   D116      -3.12007   0.00004   0.00000  -0.00001  -0.00001  -3.12008
   D117      -3.13791  -0.00001   0.00000  -0.00048  -0.00049  -3.13840
   D118       0.00897   0.00003   0.00000   0.00186   0.00185   0.01083
   D119       3.12054   0.00000   0.00000   0.00175   0.00175   3.12229
   D120      -0.02964  -0.00003   0.00000  -0.00216  -0.00215  -0.03179
   D121      -0.00877   0.00001   0.00000  -0.00010  -0.00010  -0.00887
   D122       3.12424  -0.00001   0.00001  -0.00402  -0.00401   3.12023
   D123      -3.14086   0.00000   0.00000   0.00026   0.00026  -3.14060
   D124       0.00315   0.00003   0.00000   0.00000   0.00001   0.00315
   D125      -0.00448  -0.00004   0.00000  -0.00204  -0.00204  -0.00651
   D126       3.13953  -0.00001   0.00000  -0.00229  -0.00229   3.13724
   D127       0.00403  -0.00005   0.00000  -0.00142  -0.00142   0.00261
   D128      -3.13951  -0.00002   0.00000  -0.00209  -0.00210   3.14158
   D129      -3.12883  -0.00002  -0.00001   0.00257   0.00257  -3.12627
   D130       0.01081   0.00000  -0.00001   0.00190   0.00189   0.01270
   D131       3.14016   0.00006   0.00001   0.00076   0.00077   3.14093
   D132      -0.00037   0.00000   0.00000   0.00048   0.00048   0.00011
   D133      -0.00385   0.00003   0.00000   0.00102   0.00102  -0.00283
   D134       3.13880  -0.00003   0.00000   0.00074   0.00074   3.13954
   D135      -3.13991  -0.00002   0.00000   0.00095   0.00095  -3.13896
   D136       0.00062   0.00004   0.00000   0.00123   0.00123   0.00185
   D137       0.00361  -0.00004   0.00000   0.00162   0.00161   0.00522
   D138      -3.13905   0.00002   0.00000   0.00189   0.00190  -3.13715
         Item               Value     Threshold  Converged?
 Maximum Force            0.003270     0.000450     NO 
 RMS     Force            0.000454     0.000300     NO 
 Maximum Displacement     0.252789     0.001800     NO 
 RMS     Displacement     0.058605     0.001200     NO 
 Predicted change in Energy=-1.050815D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.056876    1.404115    1.457779
      2          9           0       -7.149086   -0.122915   -2.915162
      3          8           0        5.269149   -2.093011   -0.188940
      4          8           0        4.099571    2.303131    0.387787
      5          8           0        1.496268    2.980463    0.870757
      6          8           0       -0.930391    2.107406    1.315404
      7          8           0       -1.826826   -2.012408    0.821184
      8          7           0        4.584060    0.208950   -0.390370
      9          7           0        1.998876   -0.656841    0.487379
     10          7           0       -2.689152   -0.075987    1.696334
     11          6           0        4.217248   -1.185818   -0.549467
     12          6           0        5.898502    0.627061   -0.867918
     13          6           0        6.980891   -0.411040   -0.533029
     14          6           0        3.054909   -1.634594    0.381036
     15          6           0        6.506481   -1.817095   -0.839811
     16          6           0        3.721760    1.126673    0.186890
     17          6           0        2.324487    0.713085    0.517189
     18          6           0        5.912468    0.928285   -2.368451
     19          6           0        0.715488   -1.057355    0.704446
     20          6           0        1.340924    1.638234    0.802982
     21          6           0       -0.321387   -0.184093    0.971024
     22          6           0       -0.080661    1.242219    1.061800
     23          6           0       -1.660698   -0.807022    1.136736
     24          6           0       -4.019093   -0.618484    1.779170
     25          6           0       -4.850212   -0.455190    0.536704
     26          6           0       -5.838794    0.544656    0.433759
     27          6           0       -4.649085   -1.322782   -0.540679
     28          6           0       -6.621831    0.662487   -0.728197
     29          6           0       -5.409603   -1.223314   -1.699711
     30          6           0       -6.400279   -0.226741   -1.791612
     31          1           0        3.954147   -1.365323   -1.637130
     32          1           0        6.160412    1.588642   -0.324950
     33          1           0        7.240427   -0.335288    0.555124
     34          1           0        7.902071   -0.182253   -1.125949
     35          1           0        2.639824   -2.594683   -0.035758
     36          1           0        3.478906   -1.842769    1.407101
     37          1           0        6.388085   -1.971742   -1.945649
     38          1           0        7.203808   -2.590162   -0.419134
     39          1           0        5.143820    1.696530   -2.623715
     40          1           0        6.917629    1.327685   -2.645351
     41          1           0        5.713841    0.008444   -2.968022
     42          1           0        0.517428   -2.151436    0.652279
     43          1           0        2.423484    3.241045    0.723855
     44          1           0       -2.597177    0.916394    1.752323
     45          1           0       -4.539096   -0.113184    2.644167
     46          1           0       -3.937544   -1.723560    2.004056
     47          1           0       -3.857662   -2.090102   -0.458004
     48          1           0       -7.393702    1.441187   -0.801168
     49          1           0       -5.246209   -1.908801   -2.543188
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.758923   0.000000
     3  O   11.967474  12.865696   0.000000
     4  O   10.252148  11.971945   4.585476   0.000000
     5  O    7.738182   9.935104   6.410751   2.732988   0.000000
     6  O    5.176460   7.845010   7.638119   5.118525   2.616985
     7  O    5.474597   6.771774   7.167964   7.343969   5.997847
     8  N   10.866167  12.006308   2.410175   2.286012   4.336610
     9  N    8.371640   9.774844   3.635200   3.631015   3.691826
    10  N    3.686351   6.415537   8.423609   7.311583   5.247971
    11  C   10.783989  11.658466   1.435087   3.614562   5.174811
    12  C   12.204251  13.228501   2.873305   2.760826   5.285940
    13  C   13.313207  14.332266   2.424352   4.064066   6.599546
    14  C    9.665286  10.829202   2.331926   4.073947   4.895707
    15  C   13.171677  13.915885   1.425045   4.927117   7.144568
    16  C    9.864778  11.373632   3.591940   1.251860   2.976075
    17  C    8.462239  10.110812   4.128417   2.386611   2.439664
    18  C   12.575041  13.115186   3.780523   3.574024   5.848652
    19  C    7.245086   8.707829   4.754635   4.779660   4.115975
    20  C    7.430412   9.434327   5.507908   2.867857   1.352887
    21  C    5.971195   7.856441   6.020264   5.106008   3.650799
    22  C    5.991508   8.224503   6.427175   4.365107   2.354717
    23  C    4.931387   6.856259   7.171747   6.588981   4.937836
    24  C    2.889076   5.663851   9.608284   8.739822   6.648070
    25  C    2.400298   4.160602  10.276696   9.366383   7.224480
    26  C    1.354565   3.657566  11.433785  10.092841   7.741270
    27  C    3.662195   3.650733   9.954313   9.515686   7.633835
    28  C    2.376483   2.382787  12.217977  10.903467   8.592624
    29  C    4.158376   2.390398  10.820099  10.354605   8.483519
    30  C    3.651870   1.354200  11.925899  11.018025   8.929155
    31  H   10.838304  11.245387   2.087107   4.192731   5.587175
    32  H   12.348049  13.666799   3.790438   2.294680   5.012098
    33  H   13.440929  14.803584   2.743931   4.105391   6.639970
    34  H   14.284412  15.157247   3.385448   4.788271   7.417811
    35  H    9.687809  10.498732   2.681136   5.128239   5.762964
    36  H   10.073528  11.601469   2.411419   4.314246   5.242337
    37  H   13.336296  13.697194   2.086324   5.381148   7.509085
    38  H   13.975794  14.775759   2.010735   5.850789   8.079091
    39  H   11.924751  12.430240   4.506046   3.244621   5.211953
    40  H   13.608061  14.143887   4.522455   4.253572   6.669772
    41  H   12.652485  12.863707   3.512429   4.374117   6.430944
    42  H    7.517462   8.695802   4.825963   5.722313   5.228981
    43  H    8.708011  10.779275   6.114177   1.949845   0.974275
    44  H    3.506301   6.601928   8.643154   6.973624   4.668386
    45  H    2.452217   6.141521  10.399417   9.249669   7.010082
    46  H    3.817373   6.088906   9.471479   9.133552   7.275885
    47  H    4.551518   4.554221   9.130777   9.128713   7.492716
    48  H    2.625131   2.641065  13.161048  11.586711   9.175852
    49  H    5.257407   2.636038  10.777252  10.661828   9.001162
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.245081   0.000000
     8  N    6.076427   6.892151   0.000000
     9  N    4.111848   4.072466   2.864125   0.000000
    10  N    2.829409   2.293298   7.571996   4.876122   0.000000
    11  C    6.389152   6.252420   1.450944   2.505203   7.346680
    12  C    7.320663   8.336699   1.459667   4.323462   8.989853
    13  C    8.505743   9.053958   2.479827   5.091378   9.929353
    14  C    5.546010   4.916076   2.516352   1.443092   6.095366
    15  C    8.680653   8.499474   2.828880   4.840055   9.696554
    16  C    4.886500   6.406478   1.385283   2.497909   6.695117
    17  C    3.629809   4.975351   2.486661   1.408407   5.210527
    18  C    7.860397   8.872323   2.488959   5.097509   9.566551
    19  C    3.619102   2.718292   4.215210   1.361842   3.679470
    20  C    2.375199   4.833441   3.739635   2.408293   4.469692
    21  C    2.395924   2.373085   5.106005   2.416821   2.478724
    22  C    1.238913   3.701295   4.993602   2.874171   2.990740
    23  C    3.009844   1.257030   6.508552   3.719771   1.380319
    24  C    4.145556   2.768898   8.910992   6.155172   1.438718
    25  C    4.747449   3.412729   9.502949   6.852233   2.481677
    26  C    5.226079   4.773318  10.460773   7.929410   3.449571
    27  C    5.388870   3.208645   9.360543   6.759865   3.224913
    28  C    6.217441   5.705061  11.220152   8.805387   4.678639
    29  C    6.344127   4.451277  10.180326   7.745309   4.500037
    30  C    6.709803   5.561635  11.081922   8.713471   5.095190
    31  H    6.681019   6.315194   2.104646   2.972974   7.543725
    32  H    7.296531   8.836128   2.095881   4.797964   9.228833
    33  H    8.561954   9.224890   2.871662   5.251842   9.998306
    34  H    9.445376  10.089213   3.421011   6.138059  10.961321
    35  H    6.056544   4.585232   3.430184   2.107064   6.143448
    36  H    5.920659   5.340680   2.943097   2.107796   6.422625
    37  H    8.990773   8.668435   3.229368   5.187846   9.962637
    38  H    9.552014   9.133704   3.833920   5.625906  10.424344
    39  H    7.251311   8.614722   2.741178   5.010782   9.119215
    40  H    8.825360   9.981912   3.432500   6.160071  10.635355
    41  H    8.179193   8.677763   2.821506   5.116968   9.611120
    42  H    4.546828   2.354439   4.816226   2.110851   3.959758
    43  H    3.589365   6.758208   3.886282   3.928070   6.171504
    44  H    2.094656   3.168334   7.527401   5.019846   0.998206
    45  H    4.440651   3.779779   9.619987   6.905966   2.078957
    46  H    4.918690   2.436750   9.060110   6.219266   2.089897
    47  H    5.415991   2.401386   8.749450   6.103033   3.172262
    48  H    6.833601   6.749034  12.047985   9.709922   5.538242
    49  H    7.045916   4.798116  10.283660   7.952546   5.279327
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.492901   0.000000
    13  C    2.870240   1.536675   0.000000
    14  C    1.555078   3.842004   4.212593   0.000000
    15  C    2.392363   2.518795   1.515313   3.665669   0.000000
    16  C    2.476963   2.469907   3.674886   2.847276   4.180259
    17  C    2.885503   3.833993   4.903949   2.462448   5.072705
    18  C    3.263725   1.530533   2.510796   4.721618   3.197922
    19  C    3.721710   5.672144   6.419061   2.431190   6.041319
    20  C    4.251779   4.958417   6.147656   3.718493   6.428145
    21  C    4.890251   6.536566   7.459018   3.721749   7.250215
    22  C    5.192645   6.312893   7.425784   4.309442   7.507727
    23  C    6.126746   7.950895   8.810334   4.846947   8.463439
    24  C    8.577979  10.340075  11.242284   7.282085  10.912536
    25  C    9.161464  10.893993  11.879448   7.994133  11.520593
    26  C   10.251110  11.809541  12.891562   9.156957  12.633514
    27  C    8.867396  10.731289  11.665663   7.765199  11.170519
    28  C   10.996991  12.521163  13.646414  10.007311  13.360890
    29  C    9.695397  11.488646  12.471779   8.726202  11.961817
    30  C   10.732876  12.362936  13.441492   9.803215  13.039157
    31  H    1.133338   2.888217   3.360190   2.225788   2.711868
    32  H    3.394691   1.134924   2.171454   4.531206   3.461776
    33  H    3.329134   2.179892   1.121237   4.386008   2.163394
    34  H    3.862304   2.176202   1.119138   5.279704   2.168468
    35  H    2.176480   4.657371   4.884715   1.125959   4.025194
    36  H    2.192007   4.138867   4.251806   1.129567   3.770343
    37  H    2.698061   2.855691   2.186940   4.078871   1.122858
    38  H    3.302834   3.500822   2.193454   4.332061   1.122883
    39  H    3.670009   2.190007   3.491082   4.948582   4.169499
    40  H    4.242933   2.165355   2.736617   5.731904   3.649474
    41  H    3.084714   2.197093   2.776792   4.581013   2.913787
    42  H    4.008152   6.243957   6.797816   2.603749   6.181172
    43  H    4.943284   4.630595   5.973898   4.928294   6.685859
    44  H    7.493592   8.895276   9.936011   6.350909   9.852295
    45  H    9.382078  11.037488  11.953802   8.068789  11.706673
    46  H    8.562142  10.512918  11.285909   7.178893  10.824694
    47  H    8.125901  10.135765  10.968095   6.978188  10.374766
    48  H   11.907085  13.317280  14.495916  10.955889  14.277009
    49  H    9.698177  11.551697  12.481427   8.805386  11.875842
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494163   0.000000
    18  C    3.371696   4.609429   0.000000
    19  C    3.751734   2.399667   6.355632   0.000000
    20  C    2.511900   1.380208   5.609013   2.768949   0.000000
    21  C    4.322037   2.830467   7.158940   1.381579   2.472325
    22  C    3.903488   2.522166   6.912508   2.459592   1.498238
    23  C    5.797606   4.310019   8.523524   2.428127   3.885924
    24  C    8.093314   6.603536  10.873415   4.874823   5.897076
    25  C    8.723724   7.269220  11.233397   5.600693   6.540909
    26  C    9.581434   8.165445  12.086840   6.752653   7.271904
    27  C    8.752156   7.341291  10.952372   5.513569   6.815662
    28  C   10.394360   9.032727  12.643960   7.671152   8.167133
    29  C    9.615793   8.275290  11.544084   6.582116   7.747357
    30  C   10.402012   9.073884  12.380249   7.586459   8.374740
    31  H    3.096950   3.408322   3.103302   4.008333   4.669522
    32  H    2.534250   4.023695   2.161816   6.140697   4.949965
    33  H    3.828048   5.026628   3.450708   6.566468   6.225782
    34  H    4.572946   5.883109   2.595309   7.467471   7.076976
    35  H    3.881836   3.368459   5.344433   2.571838   4.506464
    36  H    3.219547   2.942281   5.277856   2.957546   4.129566
    37  H    4.610552   5.457718   2.969028   6.327516   6.786805
    38  H    5.129015   5.966232   4.224555   6.760934   7.331188
    39  H    3.201014   4.333714   1.116325   6.186328   5.119342
    40  H    4.274995   5.610378   1.116487   7.441513   6.564075
    41  H    3.895163   4.912324   1.115815   6.293368   5.999923
    42  H    4.607638   3.389571   6.907673   1.113087   3.881038
    43  H    2.538586   2.538325   5.204252   4.625351   1.935769
    44  H    6.513352   5.078353   9.454891   3.995933   4.114722
    45  H    8.707306   7.232947  11.638134   5.680196   6.405627
    46  H    8.372028   6.881936  11.098370   4.876835   6.372320
    47  H    8.259005   6.857683  10.402687   4.830275   6.520419
    48  H   11.163721   9.834195  13.407968   8.617920   8.882894
    49  H    9.853522   8.576458  11.515018   6.842070   8.195647
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449329   0.000000
    23  C    1.486356   2.588730   0.000000
    24  C    3.809833   4.414531   2.451591   0.000000
    25  C    4.557673   5.089749   3.264479   1.503711   0.000000
    26  C    5.591199   5.834135   4.447213   2.544472   1.409817
    27  C    4.723434   5.478839   3.465572   2.504920   1.397828
    28  C    6.580246   6.806400   5.500025   3.834322   2.447000
    29  C    5.839755   6.488637   4.719430   3.794990   2.429915
    30  C    6.677342   7.087833   5.601390   4.309756   2.806413
    31  H    5.145674   5.510279   6.287488   8.706402   9.114309
    32  H    6.843673   6.402662   8.309362  10.626432  11.231810
    33  H    7.574752   7.506236   8.932571  11.329399  12.091248
    34  H    8.486610   8.398772   9.846655  12.277791  12.863111
    35  H    3.948839   4.829854   4.802599   7.179171   7.810620
    36  H    4.169364   4.723018   5.249895   7.606398   8.488650
    37  H    7.531247   7.824255   8.697158  11.136199  11.608674
    38  H    8.021863   8.363241   9.174954  11.604894  12.278890
    39  H    6.806421   6.409728   8.167632  10.426105  10.700412
    40  H    8.232071   7.919996   9.615032  11.957251  12.320155
    41  H    7.209516   7.165048   8.479259  10.847067  11.139896
    42  H    2.162324   3.470203   2.605067   4.919334   5.630468
    43  H    4.396246   3.221840   5.765228   7.583960   8.161117
    44  H    2.645887   2.629798   2.055749   2.092467   2.904331
    45  H    4.538006   4.921244   3.322489   1.128694   2.157582
    46  H    4.063706   4.955728   2.603135   1.130670   2.143559
    47  H    4.263828   5.261169   3.002689   2.682661   2.155815
    48  H    7.469929   7.549225   6.455792   4.721057   3.443180
    49  H    6.291119   7.043277   5.254678   4.674774   3.428635
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.419144   0.000000
    28  C    1.406119   2.805028   0.000000
    29  C    2.803857   1.389833   2.443273   0.000000
    30  C    2.421279   2.415123   1.403803   1.408206   0.000000
    31  H   10.190108   8.672925  10.806918   9.365035  10.417983
    32  H   12.068409  11.196793  12.822095  11.985921  12.775667
    33  H   13.109350  11.980669  13.957244  12.880067  13.841525
    34  H   13.848193  12.616452  14.553883  13.364642  14.317901
    35  H    9.053334   7.416258   9.842097   8.333226   9.508608
    36  H    9.667819   8.374275  10.623591   9.436185  10.509120
    37  H   12.707887  11.145143  13.329638  11.823961  12.907788
    38  H   13.441131  11.921079  14.206462  12.751717  13.875902
    39  H   11.458305  10.457355  11.962139  10.988812  11.732756
    40  H   13.146117  12.051702  13.690689  12.623885  13.435468
    41  H   12.054999  10.726341  12.554417  11.263074  12.173379
    42  H    6.907837   5.366813   7.796980   6.443831   7.584967
    43  H    8.695971   8.511686   9.517097   9.336028   9.808766
    44  H    3.519216   3.805535   4.734478   4.940104   5.322576
    45  H    2.647239   3.408587   4.038847   4.567214   4.811760
    46  H    3.350431   2.672563   4.512629   4.016851   4.765777
    47  H    3.414978   1.105426   3.910292   2.168335   3.422795
    48  H    2.178658   3.903883   1.098856   3.441453   2.179416
    49  H    3.902924   2.170257   3.434829   1.099110   2.173952
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.913481   0.000000
    33  H    4.082473   2.375389   0.000000
    34  H    4.152958   2.609798   1.813063   0.000000
    35  H    2.408976   5.475252   5.159414   5.890635   0.000000
    36  H    3.117877   4.686690   4.140943   5.360788   1.830649
    37  H    2.527248   3.918525   3.107786   2.483210   4.252669
    38  H    3.680224   4.308127   2.456619   2.604839   4.580060
    39  H    3.429812   2.515834   4.316140   3.658016   5.601967
    40  H    4.129289   2.454738   3.621149   2.357461   6.363534
    41  H    2.599044   3.111636   3.855019   2.866696   4.982371
    42  H    4.203618   6.840061   6.964664   7.846829   2.274737
    43  H    5.397760   4.218420   6.001798   6.719797   5.888934
    44  H    7.721041   9.025649   9.988916  10.941923   6.553707
    45  H    9.593358  11.233492  11.965391  13.000045   8.054609
    46  H    8.698583  10.879507  11.356660  12.342975   6.941287
    47  H    7.933473  10.672988  11.281550  11.932198   6.530713
    48  H   11.719599  13.563279  14.803821  15.385113  10.841852
    49  H    9.260824  12.135225  12.961156  13.336671   8.303442
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.440821   0.000000
    38  H    4.215285   1.837960   0.000000
    39  H    5.616588   3.932453   5.242086   0.000000
    40  H    6.188616   3.414121   4.515248   1.811882   0.000000
    41  H    5.250107   2.328302   3.933140   1.814691   1.814833
    42  H    3.071707   6.422315   6.785875   6.851458   7.996326
    43  H    5.236976   7.072303   7.626330   4.581701   5.933789
    44  H    6.682136  10.136629  10.633460   8.926441  10.490006
    45  H    8.295188  11.996829  12.386082  11.170698  12.700852
    46  H    7.441390  11.058045  11.434709  10.751020  12.196797
    47  H    7.573970  10.353860  11.072836  10.002777  11.514020
    48  H   11.570411  14.244141  15.148764  12.671871  14.430111
    49  H    9.577932  11.649798  12.648272  10.998072  12.587463
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.691365   0.000000
    43  H    5.908140   5.719880   0.000000
    44  H    9.600992   4.508041   5.627502   0.000000
    45  H   11.689061   5.804353   7.963414   2.372017   0.000000
    46  H   10.994117   4.675163   8.169999   2.971415   1.834371
    47  H   10.115223   4.514189   8.322903   3.938704   3.741126
    48  H   13.362473   8.809394  10.096649   5.459155   4.736579
    49  H   11.134586   6.594649   9.798912   5.783642   5.534700
                   46         47         48         49
    46  H    0.000000
    47  H    2.490477   0.000000
    48  H    5.461679   5.009126   0.000000
    49  H    4.735435   2.511757   4.343821   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.164977    1.813996   -0.468310
      2          9           0        7.160133   -1.655518    2.633220
      3          8           0       -5.205832   -1.891426   -0.909855
      4          8           0       -4.008149    2.217341    0.736408
      5          8           0       -1.392846    3.009044    0.685220
      6          8           0        1.039289    2.428560   -0.087031
      7          8           0        1.909903   -1.426135   -1.637539
      8          7           0       -4.516534    0.015097    0.393595
      9          7           0       -1.916857   -0.351242   -0.751258
     10          7           0        2.797474    0.680093   -1.449824
     11          6           0       -4.158307   -1.286775   -0.137481
     12          6           0       -5.839079    0.166885    0.992313
     13          6           0       -6.918107   -0.564276    0.178389
     14          6           0       -2.978505   -1.243823   -1.149653
     15          6           0       -6.455425   -1.949035   -0.227248
     16          6           0       -3.638984    1.085998    0.347908
     17          6           0       -2.236680    0.865693   -0.118494
     18          6           0       -5.883192   -0.296725    2.450274
     19          6           0       -0.630723   -0.613469   -1.114176
     20          6           0       -1.243941    1.800206    0.096286
     21          6           0        0.414723    0.265639   -0.906873
     22          6           0        0.181247    1.560303   -0.298690
     23          6           0        1.754870   -0.216750   -1.331798
     24          6           0        4.126826    0.228010   -1.763435
     25          6           0        4.932474   -0.242445   -0.584134
     26          6           0        5.922407    0.568925    0.006877
     27          6           0        4.705714   -1.520720   -0.065948
     28          6           0        6.681492    0.098370    1.092944
     29          6           0        5.442277   -2.005617    1.008289
     30          6           0        6.434522   -1.191785    1.588090
     31          1           0       -3.918599   -1.974430    0.730924
     32          1           0       -6.086039    1.274538    0.979412
     33          1           0       -7.154626    0.032826   -0.740687
     34          1           0       -7.850585   -0.639240    0.792664
     35          1           0       -2.575770   -2.291064   -1.243847
     36          1           0       -3.381799   -0.922938   -2.154794
     37          1           0       -6.360675   -2.621825    0.666725
     38          1           0       -7.146704   -2.411962   -0.981369
     39          1           0       -5.117178    0.241202    3.058583
     40          1           0       -6.892413   -0.068186    2.869542
     41          1           0       -5.700525   -1.394458    2.531869
     42          1           0       -0.437862   -1.598281   -1.595747
     43          1           0       -2.321946    3.178136    0.924787
     44          1           0        2.710377    1.576395   -1.019159
     45          1           0        4.666618    1.082229   -2.266311
     46          1           0        4.045873   -0.628409   -2.497199
     47          1           0        3.913337   -2.141179   -0.523260
     48          1           0        7.454565    0.733747    1.546967
     49          1           0        5.258792   -3.011761    1.410844
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3551048      0.0556267      0.0537191
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1596.2567169151 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330454493979     A.U. after   14 cycles
             Convg  =    0.8305D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000105420   -0.000027339    0.000007038
      2        9           0.000158796    0.000056469    0.000165760
      3        8           0.000161725    0.000270001    0.000118090
      4        8           0.000046424   -0.000502060   -0.000207322
      5        8           0.000411164    0.000568290   -0.000110394
      6        8          -0.000188987    0.000495751    0.000131011
      7        8           0.000453459    0.000303745    0.000345620
      8        7          -0.000663748    0.000297098    0.000568697
      9        7           0.000163891    0.000651738   -0.000439482
     10        7           0.000670154   -0.000873565   -0.000930631
     11        6           0.000155776    0.000768706   -0.000316914
     12        6          -0.000759500    0.000081117    0.000138738
     13        6          -0.000132502   -0.000178417    0.000127281
     14        6           0.000896380   -0.000503301    0.000227691
     15        6           0.000018546   -0.000005813   -0.000093731
     16        6           0.001149968   -0.000889017   -0.000471973
     17        6           0.000583658    0.000261566   -0.000191497
     18        6           0.000028525   -0.000073398    0.000230256
     19        6          -0.000855979   -0.000152183    0.000318077
     20        6           0.000317600   -0.000251871    0.000087061
     21        6          -0.000793962   -0.000296350    0.000318163
     22        6          -0.000616094   -0.000492021   -0.000257935
     23        6          -0.000440049    0.000487488    0.000278346
     24        6           0.000015405   -0.000031993    0.000064513
     25        6           0.000111284    0.000445269   -0.000048135
     26        6          -0.000059255   -0.000594312    0.000036930
     27        6          -0.000288737    0.000404635   -0.000762773
     28        6           0.000138932   -0.000347890   -0.000168185
     29        6           0.000105911    0.000287381    0.000402224
     30        6          -0.000123547    0.000025097    0.000326280
     31        1           0.000014693    0.000084286    0.000068181
     32        1          -0.000094902   -0.000108112   -0.000013052
     33        1          -0.000060766   -0.000029590   -0.000030172
     34        1           0.000002960   -0.000028739   -0.000057511
     35        1           0.000110787   -0.000198393   -0.000116582
     36        1           0.000115773   -0.000025957   -0.000067324
     37        1          -0.000018016    0.000102623    0.000025140
     38        1           0.000113115   -0.000007170    0.000028046
     39        1          -0.000028936    0.000047661   -0.000031283
     40        1           0.000003952   -0.000038656   -0.000001496
     41        1          -0.000045254   -0.000051142   -0.000011791
     42        1          -0.000251685   -0.000161787    0.000009410
     43        1          -0.000125097    0.000346463    0.000125090
     44        1          -0.000443031   -0.000386342    0.000317012
     45        1           0.000260568    0.000370316   -0.000211969
     46        1          -0.000181786    0.000224717    0.000197679
     47        1          -0.000127932   -0.000336722   -0.000142759
     48        1           0.000021194    0.000037390   -0.000021326
     49        1          -0.000036296   -0.000025664    0.000041905
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001149968 RMS     0.000339973

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001792162 RMS     0.000312909
 Search for a local minimum.
 Step number  21 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   14   16   19   20   21
 DE= -4.06D-05 DEPred=-1.05D-04 R= 3.87D-01
 Trust test= 3.87D-01 RLast= 2.27D-01 DXMaxT set to 2.27D-01
     Eigenvalues ---    0.00056   0.00160   0.00283   0.00509   0.00668
     Eigenvalues ---    0.00821   0.00996   0.01142   0.01205   0.01277
     Eigenvalues ---    0.01402   0.01535   0.01572   0.01612   0.01638
     Eigenvalues ---    0.01718   0.01814   0.01975   0.02045   0.02079
     Eigenvalues ---    0.02152   0.02155   0.02155   0.02156   0.02157
     Eigenvalues ---    0.02184   0.02212   0.02267   0.02419   0.03089
     Eigenvalues ---    0.03436   0.03814   0.03947   0.04378   0.04463
     Eigenvalues ---    0.04788   0.04832   0.04903   0.05052   0.05317
     Eigenvalues ---    0.05495   0.05549   0.05737   0.05764   0.05768
     Eigenvalues ---    0.06024   0.06138   0.06351   0.06729   0.07987
     Eigenvalues ---    0.08113   0.08633   0.09571   0.10324   0.10451
     Eigenvalues ---    0.11660   0.12138   0.13516   0.14978   0.15235
     Eigenvalues ---    0.15511   0.15779   0.15972   0.15973   0.16000
     Eigenvalues ---    0.16008   0.16039   0.16121   0.17127   0.17711
     Eigenvalues ---    0.19726   0.20578   0.21442   0.22364   0.22585
     Eigenvalues ---    0.23159   0.23498   0.23654   0.23900   0.24453
     Eigenvalues ---    0.24706   0.24941   0.24955   0.25014   0.25068
     Eigenvalues ---    0.25117   0.25167   0.25459   0.27060   0.28172
     Eigenvalues ---    0.28754   0.29516   0.29988   0.31123   0.32018
     Eigenvalues ---    0.32772   0.33269   0.33625   0.33869   0.33912
     Eigenvalues ---    0.33920   0.33955   0.34090   0.34100   0.34194
     Eigenvalues ---    0.34220   0.34242   0.34256   0.34263   0.34480
     Eigenvalues ---    0.35112   0.35271   0.35309   0.35341   0.35722
     Eigenvalues ---    0.37778   0.38698   0.39611   0.40199   0.42009
     Eigenvalues ---    0.42484   0.42930   0.43308   0.44042   0.44802
     Eigenvalues ---    0.46455   0.46610   0.47331   0.48204   0.50667
     Eigenvalues ---    0.52208   0.53531   0.56745   0.57266   0.65161
     Eigenvalues ---    0.70331   0.74226   0.82778   0.91483   0.98089
     Eigenvalues ---    1.036621000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19
 RFO step:  Lambda=-4.37655751D-05.
 DIIS coeffs:      0.72018      0.20454      0.07529
 Iteration  1 RMS(Cart)=  0.03116043 RMS(Int)=  0.00014980
 Iteration  2 RMS(Cart)=  0.00030497 RMS(Int)=  0.00001011
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55976  -0.00003  -0.00001   0.00008   0.00007   2.55982
    R2        2.55907  -0.00022  -0.00002  -0.00005  -0.00007   2.55900
    R3        2.71192   0.00006   0.00022   0.00023   0.00045   2.71237
    R4        2.69294  -0.00014   0.00032  -0.00050  -0.00018   2.69277
    R5        2.36567  -0.00045  -0.00001  -0.00008  -0.00010   2.36558
    R6        3.68467   0.00016   0.00127  -0.00004   0.00123   3.68590
    R7        2.55659   0.00088  -0.00027   0.00110   0.00083   2.55742
    R8        1.84111   0.00007  -0.00016   0.00025   0.00008   1.84120
    R9        2.34121   0.00052  -0.00027   0.00070   0.00043   2.34163
   R10        3.95833   0.00006   0.00611  -0.00792  -0.00181   3.95652
   R11        2.37544  -0.00044   0.00015  -0.00053  -0.00039   2.37506
   R12        2.74189  -0.00083   0.00042  -0.00176  -0.00133   2.74056
   R13        2.75837  -0.00090   0.00013  -0.00085  -0.00072   2.75765
   R14        2.61780  -0.00179   0.00079  -0.00289  -0.00209   2.61571
   R15        2.72705   0.00123  -0.00053   0.00222   0.00168   2.72873
   R16        2.66150   0.00021  -0.00006   0.00038   0.00031   2.66181
   R17        2.57351   0.00142  -0.00052   0.00215   0.00162   2.57513
   R18        2.60842  -0.00097  -0.00041  -0.00106  -0.00147   2.60696
   R19        2.71878  -0.00028  -0.00029  -0.00078  -0.00107   2.71771
   R20        1.88634  -0.00037  -0.00060   0.00056  -0.00004   1.88629
   R21        2.93867  -0.00002  -0.00025   0.00072   0.00047   2.93915
   R22        2.14170  -0.00008  -0.00031   0.00059   0.00028   2.14198
   R23        2.90390  -0.00005   0.00034  -0.00032   0.00002   2.90392
   R24        2.89229  -0.00021  -0.00010   0.00023   0.00013   2.89241
   R25        2.14469  -0.00012  -0.00017   0.00019   0.00001   2.14471
   R26        2.86353  -0.00036   0.00016  -0.00046  -0.00029   2.86324
   R27        2.11883  -0.00005  -0.00025   0.00050   0.00025   2.11908
   R28        2.11486   0.00003  -0.00021   0.00045   0.00024   2.11510
   R29        2.12775   0.00017  -0.00019   0.00063   0.00044   2.12819
   R30        2.13457  -0.00001  -0.00023   0.00055   0.00032   2.13489
   R31        2.12189  -0.00004  -0.00017   0.00036   0.00019   2.12208
   R32        2.12194   0.00009  -0.00037   0.00090   0.00054   2.12248
   R33        2.82356  -0.00028  -0.00010   0.00021   0.00010   2.82366
   R34        2.60822   0.00031  -0.00043   0.00112   0.00070   2.60892
   R35        2.10955   0.00006  -0.00007   0.00022   0.00015   2.10970
   R36        2.10986  -0.00001   0.00000   0.00005   0.00004   2.10990
   R37        2.10858   0.00006  -0.00004   0.00027   0.00023   2.10881
   R38        2.61081   0.00030   0.00003   0.00019   0.00021   2.61102
   R39        2.10343   0.00020  -0.00023   0.00079   0.00056   2.10399
   R40        2.83126   0.00105  -0.00002   0.00122   0.00121   2.83247
   R41        2.73883   0.00038  -0.00031   0.00103   0.00072   2.73955
   R42        2.80881  -0.00039   0.00005  -0.00001   0.00004   2.80885
   R43        2.84160   0.00012  -0.00014   0.00008  -0.00007   2.84153
   R44        2.13292  -0.00012  -0.00034   0.00081   0.00047   2.13340
   R45        2.13666  -0.00019  -0.00005  -0.00039  -0.00044   2.13622
   R46        2.66417  -0.00052  -0.00013  -0.00004  -0.00018   2.66399
   R47        2.64151   0.00031   0.00011   0.00008   0.00019   2.64170
   R48        2.65718  -0.00031   0.00000  -0.00020  -0.00020   2.65698
   R49        2.62640  -0.00045   0.00028  -0.00073  -0.00044   2.62596
   R50        2.08895   0.00013  -0.00013   0.00018   0.00004   2.08900
   R51        2.65280  -0.00063   0.00020  -0.00084  -0.00064   2.65217
   R52        2.07654   0.00001  -0.00008   0.00024   0.00017   2.07670
   R53        2.66112  -0.00027   0.00003  -0.00026  -0.00023   2.66090
   R54        2.07702  -0.00002  -0.00008   0.00021   0.00013   2.07715
    A1        1.98155   0.00000  -0.00053   0.00093   0.00041   1.98195
    A2        1.94666   0.00049  -0.00072   0.00232   0.00162   1.94828
    A3        2.05684   0.00012  -0.00116   0.00071  -0.00043   2.05641
    A4        2.12370   0.00048   0.00056   0.00018   0.00085   2.12455
    A5        2.10263  -0.00061   0.00049  -0.00092  -0.00040   2.10222
    A6        2.08450  -0.00050   0.00010  -0.00112  -0.00099   2.08351
    A7        2.09683   0.00062  -0.00084   0.00197   0.00114   2.09798
    A8        2.09504  -0.00013  -0.00009  -0.00015  -0.00022   2.09483
    A9        2.10876   0.00157   0.00062   0.00494   0.00556   2.11432
   A10        2.07215  -0.00025   0.00188  -0.00149   0.00039   2.07254
   A11        2.04521  -0.00117  -0.00041  -0.00177  -0.00218   2.04303
   A12        1.97667  -0.00002  -0.00053   0.00029  -0.00025   1.97642
   A13        1.78761  -0.00003  -0.00043   0.00043  -0.00002   1.78759
   A14        1.88718   0.00003   0.00029   0.00002   0.00032   1.88750
   A15        1.98315  -0.00006   0.00092  -0.00086   0.00010   1.98324
   A16        1.89249   0.00002  -0.00029  -0.00005  -0.00035   1.89214
   A17        1.93373   0.00007   0.00004   0.00023   0.00025   1.93399
   A18        1.94925   0.00009  -0.00010   0.00011   0.00001   1.94926
   A19        1.96637  -0.00004  -0.00044   0.00025  -0.00019   1.96618
   A20        1.86919  -0.00005   0.00054  -0.00054   0.00000   1.86919
   A21        1.91791  -0.00006   0.00036  -0.00067  -0.00031   1.91760
   A22        1.88132  -0.00002  -0.00024   0.00031   0.00007   1.88139
   A23        1.87568   0.00008  -0.00011   0.00058   0.00047   1.87615
   A24        1.94142  -0.00002  -0.00051   0.00053   0.00002   1.94144
   A25        1.90594  -0.00001  -0.00015   0.00042   0.00027   1.90621
   A26        1.90309   0.00003   0.00008   0.00009   0.00016   1.90325
   A27        1.90884   0.00002   0.00011  -0.00037  -0.00026   1.90858
   A28        1.91785  -0.00005   0.00035  -0.00068  -0.00033   1.91752
   A29        1.88581   0.00003   0.00013   0.00001   0.00015   1.88595
   A30        1.97745  -0.00024   0.00051  -0.00051   0.00004   1.97749
   A31        1.91265   0.00018  -0.00087   0.00189   0.00102   1.91367
   A32        1.90987   0.00017   0.00004   0.00024   0.00027   1.91014
   A33        1.87562   0.00001   0.00004  -0.00055  -0.00052   1.87510
   A34        1.89247  -0.00010  -0.00004  -0.00059  -0.00064   1.89184
   A35        1.89387  -0.00002   0.00032  -0.00053  -0.00021   1.89366
   A36        1.93802  -0.00025  -0.00031  -0.00001  -0.00031   1.93771
   A37        1.90879   0.00009   0.00002   0.00022   0.00024   1.90903
   A38        1.80781   0.00016   0.00006   0.00054   0.00060   1.80841
   A39        1.93927   0.00000  -0.00011  -0.00020  -0.00031   1.93896
   A40        1.94825  -0.00002   0.00019  -0.00041  -0.00022   1.94802
   A41        1.91731   0.00004   0.00016  -0.00009   0.00008   1.91739
   A42        2.09623  -0.00025   0.00034  -0.00034  -0.00003   2.09620
   A43        2.10236  -0.00007   0.00017  -0.00046  -0.00029   2.10207
   A44        2.08386   0.00031  -0.00053   0.00069   0.00019   2.08405
   A45        2.07232  -0.00006  -0.00038   0.00026  -0.00011   2.07221
   A46        2.08474   0.00008  -0.00002   0.00020   0.00017   2.08491
   A47        2.12544  -0.00002   0.00035  -0.00041  -0.00006   2.12538
   A48        1.93194   0.00004  -0.00013   0.00055   0.00043   1.93236
   A49        1.89839   0.00000   0.00015  -0.00030  -0.00016   1.89824
   A50        1.94222  -0.00004   0.00048  -0.00093  -0.00045   1.94177
   A51        1.89336   0.00000   0.00001   0.00005   0.00006   1.89342
   A52        1.89851  -0.00001  -0.00036   0.00039   0.00003   1.89855
   A53        1.89853   0.00001  -0.00016   0.00026   0.00009   1.89862
   A54        2.15571   0.00006   0.00019  -0.00001   0.00018   2.15589
   A55        2.03677   0.00020  -0.00013   0.00050   0.00037   2.03714
   A56        2.09068  -0.00026  -0.00007  -0.00048  -0.00055   2.09013
   A57        2.20628  -0.00019  -0.00002  -0.00003  -0.00004   2.20624
   A58        1.94178   0.00018  -0.00019   0.00039   0.00018   1.94196
   A59        2.13502   0.00001   0.00019  -0.00034  -0.00013   2.13488
   A60        2.10536  -0.00008  -0.00003  -0.00007  -0.00010   2.10526
   A61        2.01846  -0.00020  -0.00006  -0.00017  -0.00024   2.01822
   A62        2.15931   0.00028   0.00009   0.00025   0.00034   2.15965
   A63        2.09619  -0.00020  -0.00036   0.00046   0.00010   2.09628
   A64        2.19710   0.00014   0.00052  -0.00070  -0.00018   2.19692
   A65        1.98985   0.00006  -0.00016   0.00025   0.00010   1.98996
   A66        2.10732   0.00046   0.00015   0.00082   0.00096   2.10829
   A67        2.08631  -0.00027  -0.00010  -0.00040  -0.00051   2.08580
   A68        2.08818  -0.00021  -0.00004  -0.00059  -0.00062   2.08756
   A69        2.00689   0.00073  -0.00115   0.00311   0.00195   2.00884
   A70        1.87674  -0.00056  -0.00025  -0.00403  -0.00427   1.87247
   A71        1.88948   0.00000   0.00128   0.00113   0.00240   1.89188
   A72        1.90707  -0.00044  -0.00096  -0.00282  -0.00377   1.90329
   A73        1.88635   0.00012   0.00109   0.00225   0.00333   1.88968
   A74        1.89479   0.00013   0.00004   0.00027   0.00032   1.89510
   A75        2.12342  -0.00123  -0.00081  -0.00292  -0.00373   2.11969
   A76        2.08280   0.00145   0.00073   0.00351   0.00424   2.08703
   A77        2.07693  -0.00022   0.00008  -0.00063  -0.00056   2.07637
   A78        2.10328  -0.00024  -0.00050  -0.00007  -0.00057   2.10271
   A79        2.07360  -0.00001   0.00045  -0.00056  -0.00010   2.07349
   A80        2.10629   0.00026   0.00005   0.00063   0.00068   2.10697
   A81        2.11719  -0.00015  -0.00010  -0.00009  -0.00019   2.11700
   A82        2.06713   0.00035   0.00043   0.00128   0.00171   2.06884
   A83        2.09880  -0.00021  -0.00032  -0.00115  -0.00148   2.09732
   A84        2.07718  -0.00005   0.00000  -0.00028  -0.00029   2.07689
   A85        2.10067   0.00003   0.00003   0.00011   0.00014   2.10081
   A86        2.10533   0.00002  -0.00002   0.00017   0.00015   2.10548
   A87        2.08292   0.00015   0.00000   0.00051   0.00051   2.08343
   A88        2.11063  -0.00008   0.00008  -0.00044  -0.00036   2.11027
   A89        2.08963  -0.00007  -0.00008  -0.00007  -0.00015   2.08948
   A90        2.08595  -0.00005   0.00003   0.00000   0.00002   2.08597
   A91        2.09140   0.00003   0.00000   0.00012   0.00013   2.09153
   A92        2.10583   0.00002  -0.00003  -0.00012  -0.00015   2.10569
    D1       -0.91567  -0.00009  -0.00227   0.00179  -0.00047  -0.91614
    D2       -3.05847   0.00002  -0.00282   0.00240  -0.00044  -3.05891
    D3        1.18195  -0.00005  -0.00278   0.00193  -0.00085   1.18111
    D4        1.01760   0.00002   0.00104  -0.00188  -0.00084   1.01676
    D5       -1.12872   0.00013   0.00137  -0.00177  -0.00040  -1.12912
    D6        3.11103  -0.00003   0.00115  -0.00206  -0.00091   3.11011
    D7       -0.03933  -0.00008  -0.00324   0.00361   0.00038  -0.03896
    D8        3.11814  -0.00006  -0.00193   0.00184  -0.00009   3.11805
    D9        0.77347   0.00003   0.00304  -0.00150   0.00153   0.77499
   D10        2.80381  -0.00007   0.00275  -0.00134   0.00140   2.80520
   D11       -1.32113  -0.00001   0.00321  -0.00168   0.00153  -1.31961
   D12       -2.37474   0.00000   0.01250  -0.00849   0.00400  -2.37074
   D13       -0.34440  -0.00010   0.01221  -0.00833   0.00387  -0.34053
   D14        1.81384  -0.00004   0.01267  -0.00867   0.00400   1.81784
   D15       -0.71569  -0.00003  -0.00271   0.00085  -0.00186  -0.71755
   D16        1.45285  -0.00007  -0.00265   0.00023  -0.00242   1.45043
   D17       -2.77162  -0.00003  -0.00270   0.00074  -0.00195  -2.77358
   D18        2.43244   0.00000  -0.01206   0.00775  -0.00431   2.42813
   D19       -1.68221  -0.00004  -0.01199   0.00714  -0.00486  -1.68708
   D20        0.37650   0.00000  -0.01204   0.00765  -0.00440   0.37210
   D21        3.06174   0.00002  -0.00960   0.00883  -0.00076   3.06098
   D22       -0.12076  -0.00011  -0.01012   0.00591  -0.00421  -0.12497
   D23       -0.08664  -0.00001   0.00014   0.00166   0.00178  -0.08486
   D24        3.01405  -0.00014  -0.00039  -0.00126  -0.00167   3.01238
   D25       -0.65326   0.00009  -0.00246   0.00197  -0.00050  -0.65376
   D26       -2.74775   0.00011  -0.00224   0.00167  -0.00057  -2.74832
   D27        1.46076  -0.00007  -0.00213   0.00104  -0.00109   1.45967
   D28        2.61340   0.00015   0.00449  -0.00442   0.00007   2.61347
   D29        0.51891   0.00017   0.00471  -0.00472   0.00000   0.51890
   D30       -1.55577  -0.00001   0.00482  -0.00535  -0.00052  -1.55629
   D31        0.19418   0.00001   0.00477  -0.00419   0.00057   0.19475
   D32       -2.98649  -0.00002   0.00325  -0.00269   0.00056  -2.98593
   D33       -3.07235   0.00000  -0.00224   0.00235   0.00011  -3.07224
   D34        0.03017  -0.00003  -0.00376   0.00385   0.00009   0.03026
   D35        3.00632  -0.00005  -0.00284   0.00215  -0.00070   3.00562
   D36       -0.14217  -0.00005  -0.00404   0.00300  -0.00104  -0.14321
   D37       -0.00945   0.00004   0.00414  -0.00421  -0.00007  -0.00952
   D38        3.12525   0.00004   0.00294  -0.00336  -0.00042   3.12483
   D39       -0.13668  -0.00018   0.00420  -0.00824  -0.00404  -0.14073
   D40        3.06143   0.00010   0.00398  -0.00475  -0.00077   3.06066
   D41       -2.91185  -0.00040  -0.00241  -0.01304  -0.01545  -2.92730
   D42        0.28627  -0.00012  -0.00263  -0.00955  -0.01218   0.27409
   D43       -1.46514  -0.00075  -0.01451  -0.01334  -0.02786  -1.49301
   D44        2.68986  -0.00025  -0.01235  -0.00877  -0.02112   2.66874
   D45        0.64583  -0.00010  -0.01293  -0.00754  -0.02047   0.62536
   D46        1.31546  -0.00036  -0.00757  -0.00858  -0.01616   1.29931
   D47       -0.81272   0.00014  -0.00541  -0.00401  -0.00942  -0.82213
   D48       -2.85675   0.00029  -0.00599  -0.00278  -0.00876  -2.86551
   D49        2.85791  -0.00005  -0.00642   0.00469  -0.00172   2.85619
   D50       -1.30981   0.00003  -0.00716   0.00637  -0.00078  -1.31059
   D51        0.73411  -0.00005  -0.00679   0.00515  -0.00164   0.73247
   D52        0.71949   0.00003  -0.00599   0.00452  -0.00146   0.71803
   D53        2.83496   0.00011  -0.00673   0.00620  -0.00052   2.83444
   D54       -1.40431   0.00003  -0.00635   0.00497  -0.00138  -1.40568
   D55       -1.41613   0.00000  -0.00630   0.00504  -0.00126  -1.41739
   D56        0.69934   0.00008  -0.00704   0.00672  -0.00032   0.69902
   D57        2.74326   0.00000  -0.00666   0.00549  -0.00118   2.74208
   D58        0.78073   0.00005   0.00160  -0.00076   0.00083   0.78156
   D59       -1.32769   0.00004   0.00188  -0.00091   0.00097  -1.32672
   D60        2.89851  -0.00001   0.00176  -0.00121   0.00054   2.89906
   D61       -1.41475   0.00007   0.00197  -0.00066   0.00131  -1.41343
   D62        2.76002   0.00006   0.00225  -0.00081   0.00145   2.76147
   D63        0.70304   0.00002   0.00213  -0.00111   0.00102   0.70406
   D64        2.82937   0.00002   0.00205  -0.00117   0.00088   2.83025
   D65        0.72095   0.00001   0.00233  -0.00131   0.00102   0.72196
   D66       -1.33603  -0.00004   0.00221  -0.00162   0.00059  -1.33544
   D67        0.97523  -0.00002   0.00402  -0.00305   0.00097   0.97620
   D68        3.05382   0.00000   0.00405  -0.00285   0.00120   3.05501
   D69       -1.13818  -0.00001   0.00424  -0.00330   0.00094  -1.13724
   D70       -3.12227   0.00002   0.00384  -0.00324   0.00060  -3.12167
   D71       -1.04368   0.00004   0.00387  -0.00304   0.00083  -1.04285
   D72        1.04751   0.00003   0.00406  -0.00349   0.00057   1.04808
   D73       -1.07967   0.00002   0.00368  -0.00290   0.00078  -1.07888
   D74        0.99892   0.00004   0.00371  -0.00270   0.00101   0.99994
   D75        3.09011   0.00003   0.00390  -0.00315   0.00075   3.09087
   D76       -0.94256   0.00003  -0.00059   0.00133   0.00074  -0.94182
   D77        1.18610  -0.00003  -0.00085   0.00147   0.00061   1.18671
   D78       -2.95025   0.00000  -0.00059   0.00091   0.00033  -2.94993
   D79        1.16415   0.00003  -0.00102   0.00194   0.00092   1.16507
   D80       -2.99037  -0.00003  -0.00129   0.00208   0.00079  -2.98958
   D81       -0.84354   0.00000  -0.00102   0.00153   0.00050  -0.84304
   D82       -3.05170   0.00005  -0.00058   0.00133   0.00075  -3.05095
   D83       -0.92304  -0.00002  -0.00085   0.00147   0.00062  -0.92242
   D84        1.22379   0.00001  -0.00058   0.00091   0.00033   1.22412
   D85       -2.96104  -0.00009   0.00064  -0.00235  -0.00171  -2.96275
   D86        0.22058  -0.00006   0.00220  -0.00390  -0.00170   0.21888
   D87        0.22160   0.00005   0.00116   0.00058   0.00174   0.22335
   D88       -2.87996   0.00008   0.00272  -0.00097   0.00175  -2.87820
   D89        3.13941  -0.00002   0.00133  -0.00200  -0.00067   3.13874
   D90       -0.01969  -0.00004  -0.00011  -0.00004  -0.00015  -0.01985
   D91       -0.04248  -0.00005  -0.00026  -0.00043  -0.00069  -0.04318
   D92        3.08159  -0.00007  -0.00170   0.00153  -0.00017   3.08142
   D93       -0.02240   0.00002  -0.00043   0.00055   0.00012  -0.02228
   D94        3.10856   0.00003  -0.00093   0.00092  -0.00002   3.10854
   D95        3.12629   0.00002   0.00080  -0.00033   0.00047   3.12676
   D96       -0.02594   0.00002   0.00030   0.00004   0.00033  -0.02560
   D97       -0.01588  -0.00004   0.00175  -0.00302  -0.00127  -0.01716
   D98        3.11642   0.00006   0.00223  -0.00160   0.00063   3.11705
   D99        3.14084  -0.00001   0.00299  -0.00471  -0.00172   3.13911
   D100      -0.01004   0.00009   0.00347  -0.00329   0.00018  -0.00986
   D101      -3.12096   0.00003  -0.00269   0.00456   0.00187  -3.11909
   D102       0.03055  -0.00008  -0.00320   0.00304  -0.00016   0.03039
   D103       0.03216   0.00002  -0.00215   0.00417   0.00202   0.03418
   D104      -3.09951  -0.00008  -0.00266   0.00265  -0.00001  -3.09952
   D105      -0.19951   0.00008  -0.00253   0.00373   0.00120  -0.19832
   D106       2.88624  -0.00017  -0.00230   0.00032  -0.00198   2.88426
   D107       2.93108   0.00008  -0.00305   0.00411   0.00106   2.93213
   D108      -0.26635  -0.00017  -0.00282   0.00070  -0.00213  -0.26848
   D109      -1.77288   0.00024   0.01335  -0.00442   0.00893  -1.76395
   D110       1.37943   0.00036   0.01375  -0.00041   0.01334   1.39277
   D111       0.33881  -0.00031   0.01153  -0.00964   0.00188   0.34070
   D112      -2.79206  -0.00019   0.01193  -0.00564   0.00630  -2.78577
   D113       2.39762  -0.00034   0.01166  -0.00960   0.00205   2.39967
   D114      -0.73325  -0.00021   0.01207  -0.00560   0.00647  -0.72679
   D115       0.01388   0.00011   0.00086   0.00291   0.00376   0.01764
   D116      -3.12008   0.00007  -0.00003   0.00256   0.00252  -3.11756
   D117      -3.13840   0.00000   0.00046  -0.00106  -0.00059  -3.13899
   D118       0.01083  -0.00005  -0.00043  -0.00141  -0.00183   0.00899
   D119       3.12229  -0.00009  -0.00071  -0.00173  -0.00245   3.11984
   D120      -0.03179   0.00004   0.00019   0.00158   0.00176  -0.03003
   D121      -0.00887   0.00003  -0.00031   0.00219   0.00187  -0.00700
   D122       3.12023   0.00017   0.00059   0.00549   0.00609   3.12632
   D123      -3.14060  -0.00001  -0.00017  -0.00024  -0.00041  -3.14102
   D124       0.00315   0.00001  -0.00023   0.00029   0.00006   0.00322
   D125      -0.00651   0.00003   0.00070   0.00011   0.00081  -0.00571
   D126       3.13724   0.00005   0.00065   0.00063   0.00128   3.13852
   D127       0.00261  -0.00001   0.00076  -0.00163  -0.00087   0.00174
   D128       3.14158   0.00005   0.00097  -0.00063   0.00034  -3.14126
   D129      -3.12627  -0.00015  -0.00017  -0.00501  -0.00517  -3.13144
   D130       0.01270  -0.00009   0.00005  -0.00401  -0.00396   0.00874
   D131       3.14093   0.00003  -0.00072   0.00177   0.00105  -3.14121
   D132       0.00011  -0.00001  -0.00025   0.00046   0.00022   0.00033
   D133      -0.00283   0.00001  -0.00067   0.00124   0.00057  -0.00226
   D134       3.13954  -0.00003  -0.00019  -0.00006  -0.00026   3.13928
   D135      -3.13896  -0.00004   0.00000  -0.00103  -0.00103  -3.13999
   D136       0.00185   0.00000  -0.00048   0.00028  -0.00020   0.00165
   D137       0.00522  -0.00009  -0.00021  -0.00202  -0.00223   0.00300
   D138      -3.13715  -0.00006  -0.00069  -0.00071  -0.00139  -3.13854
         Item               Value     Threshold  Converged?
 Maximum Force            0.001792     0.000450     NO 
 RMS     Force            0.000313     0.000300     NO 
 Maximum Displacement     0.145827     0.001800     NO 
 RMS     Displacement     0.031192     0.001200     NO 
 Predicted change in Energy=-4.860812D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.032362    1.399766    1.491346
      2          9           0       -7.211627   -0.063248   -2.880382
      3          8           0        5.294827   -2.082001   -0.159243
      4          8           0        4.091231    2.308802    0.363915
      5          8           0        1.482841    2.974852    0.832331
      6          8           0       -0.940954    2.090370    1.277443
      7          8           0       -1.808449   -2.040605    0.820315
      8          7           0        4.591543    0.210984   -0.391041
      9          7           0        2.009565   -0.663800    0.486878
     10          7           0       -2.686134   -0.101553    1.673481
     11          6           0        4.236957   -1.187812   -0.535407
     12          6           0        5.903823    0.633850   -0.869178
     13          6           0        6.993729   -0.390498   -0.516719
     14          6           0        3.073833   -1.635392    0.395111
     15          6           0        6.532906   -1.804244   -0.807703
     16          6           0        3.722423    1.127556    0.175057
     17          6           0        2.326416    0.708563    0.504138
     18          6           0        5.920741    0.914612   -2.373711
     19          6           0        0.726981   -1.070247    0.703052
     20          6           0        1.335788    1.630683    0.776819
     21          6           0       -0.316506   -0.200863    0.956771
     22          6           0       -0.084931    1.228143    1.034020
     23          6           0       -1.652411   -0.830885    1.123366
     24          6           0       -4.015418   -0.643667    1.759467
     25          6           0       -4.859968   -0.459992    0.529005
     26          6           0       -5.840476    0.550103    0.453949
     27          6           0       -4.686508   -1.317513   -0.561303
     28          6           0       -6.641332    0.689890   -0.693203
     29          6           0       -5.464960   -1.196262   -1.705985
     30          6           0       -6.446471   -0.188681   -1.770172
     31          1           0        3.980514   -1.381796   -1.622331
     32          1           0        6.155507    1.604745   -0.338062
     33          1           0        7.248069   -0.299135    0.571595
     34          1           0        7.915510   -0.161455   -1.108840
     35          1           0        2.668495   -2.603526   -0.013208
     36          1           0        3.495723   -1.829426    1.424995
     37          1           0        6.421298   -1.973684   -1.912180
     38          1           0        7.235251   -2.565852   -0.373918
     39          1           0        5.147152    1.673309   -2.642589
     40          1           0        6.923903    1.317768   -2.652511
     41          1           0        5.731321   -0.015237   -2.960920
     42          1           0        0.535301   -2.166194    0.660866
     43          1           0        2.408689    3.241140    0.686751
     44          1           0       -2.595896    0.890863    1.731233
     45          1           0       -4.525322   -0.144454    2.634282
     46          1           0       -3.936015   -1.750956    1.972765
     47          1           0       -3.905681   -2.097666   -0.500563
     48          1           0       -7.405941    1.477565   -0.744357
     49          1           0       -5.323377   -1.874218   -2.559523
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.758475   0.000000
     3  O   11.964630  12.957289   0.000000
     4  O   10.226660  11.996110   4.582738   0.000000
     5  O    7.706716   9.930159   6.409854   2.732533   0.000000
     6  O    5.142482   7.826041   7.639223   5.119095   2.618246
     7  O    5.488886   6.841011   7.170620   7.343832   5.998962
     8  N   10.854674  12.065937   2.409589   2.284975   4.335855
     9  N    8.363005   9.835115   3.636168   3.631090   3.692772
    10  N    3.672107   6.420220   8.424773   7.311460   5.249015
    11  C   10.782495  11.740256   1.435327   3.613354   5.175291
    12  C   12.191440  13.287058   2.872409   2.758890   5.283986
    13  C   13.300993  14.404378   2.423889   4.060324   6.596621
    14  C    9.661093  10.908308   2.332291   4.073418   4.896608
    15  C   13.169558  14.008542   1.424952   4.924593   7.143713
    16  C    9.846956  11.415217   3.589634   1.251809   2.976616
    17  C    8.445206  10.150119   4.127807   2.386419   2.440368
    18  C   12.571823  13.178468   3.778271   3.575678   5.849637
    19  C    7.239550   8.767926   4.757354   4.780288   4.117142
    20  C    7.406315   9.450017   5.507652   2.867543   1.353328
    21  C    5.959764   7.892108   6.022561   5.106666   3.652164
    22  C    5.967457   8.232863   6.428276   4.365454   2.355754
    23  C    4.929015   6.893776   7.174573   6.589675   4.939447
    24  C    2.883673   5.663995   9.614100   8.739702   6.647114
    25  C    2.399856   4.160724  10.306526   9.371096   7.219514
    26  C    1.354600   3.657050  11.458575  10.086621   7.723571
    27  C    3.661734   3.650689  10.018640   9.542268   7.643787
    28  C    2.376347   2.382479  12.265414  10.905332   8.576158
    29  C    4.157432   2.390350  10.906418  10.387046   8.491948
    30  C    3.651322   1.354165  12.001577  11.037885   8.924962
    31  H   10.848491  11.339545   2.087662   4.192606   5.589644
    32  H   12.326107  13.708605   3.790098   2.291224   5.008076
    33  H   13.420211  14.867905   2.743701   4.100011   6.635121
    34  H   14.273806  15.230833   3.384998   4.785007   7.415107
    35  H    9.695099  10.596722   2.681592   5.128095   5.765329
    36  H   10.060640  11.674887   2.410473   4.313403   5.242521
    37  H   13.343830  13.800138   2.086494   5.380475   7.510574
    38  H   13.972649  14.874733   2.011329   5.847351   8.077417
    39  H   11.922491  12.482451   4.504572   3.249290   5.215004
    40  H   13.603054  14.204658   4.519812   4.254998   6.670473
    41  H   12.657375  12.943287   3.508765   4.375566   6.432649
    42  H    7.519307   8.773695   4.830399   5.723496   5.230448
    43  H    8.676945  10.779327   6.114027   1.950493   0.974319
    44  H    3.482216   6.594110   8.641489   6.971210   4.667668
    45  H    2.441739   6.134684  10.391978   9.242186   7.005364
    46  H    3.814902   6.093523   9.479636   9.138200   7.279962
    47  H    4.552198   4.553204   9.206850   9.171416   7.519522
    48  H    2.625099   2.640921  13.203120  11.580336   9.150861
    49  H    5.256536   2.635915  10.888103  10.708827   9.019022
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.245759   0.000000
     8  N    6.076550   6.891802   0.000000
     9  N    4.112908   4.072347   2.864018   0.000000
    10  N    2.829669   2.293065   7.571295   4.875832   0.000000
    11  C    6.390905   6.253973   1.450242   2.506178   7.347675
    12  C    7.319864   8.335841   1.459284   4.322965   8.988509
    13  C    8.504876   9.054770   2.479531   5.091541   9.928757
    14  C    5.547822   4.917487   2.516064   1.443980   6.096238
    15  C    8.681846   8.502030   2.829071   4.841195   9.697739
    16  C    4.887674   6.406571   1.384175   2.498014   6.695192
    17  C    3.630854   4.975440   2.485907   1.408571   5.210500
    18  C    7.861056   8.869921   2.488542   5.096239   9.565075
    19  C    3.619590   2.717306   4.215854   1.362700   3.678241
    20  C    2.376024   4.833888   3.738901   2.408878   4.469955
    21  C    2.396354   2.372586   5.106385   2.417792   2.477634
    22  C    1.239139   3.701473   4.993478   2.875018   2.990529
    23  C    3.010588   1.256826   6.508907   3.720632   1.379542
    24  C    4.142420   2.775636   8.912626   6.157947   1.438151
    25  C    4.735312   3.448908   9.519861   6.872685   2.482712
    26  C    5.201527   4.806582  10.471677   7.943412   3.444094
    27  C    5.387377   3.273370   9.404654   6.809069   3.236405
    28  C    6.191858   5.753529  11.247139   8.835332   4.676662
    29  C    6.337935   4.523845  10.239271   7.807733   4.510106
    30  C    6.692739   5.625966  11.131015   8.764962   5.099654
    31  H    6.684720   6.317646   2.103896   2.974714   7.546231
    32  H    7.294207   8.834875   2.095558   4.797464   9.226721
    33  H    8.559676   9.225785   2.871240   5.251865   9.997079
    34  H    9.444683  10.090007   3.420922   6.138311  10.960829
    35  H    6.060245   4.588537   3.429626   2.108747   6.146287
    36  H    5.922050   5.342703   2.943141   2.108888   6.423601
    37  H    8.994053   8.671779   3.230270   5.189862   9.965298
    38  H    9.552892   9.137319   3.834098   5.627306  10.425858
    39  H    7.252974   8.611925   2.741635   5.009999   9.118057
    40  H    8.825952   9.979638   3.432072   6.158985  10.633978
    41  H    8.180255   8.674560   2.820381   5.114628   9.609302
    42  H    4.547289   2.352523   4.817736   2.112088   3.958002
    43  H    3.590724   6.760098   3.886944   3.930369   6.172881
    44  H    2.093699   3.169124   7.524995   5.017536   0.998182
    45  H    4.436569   3.777203   9.612291   6.898247   2.075474
    46  H    4.920330   2.436919   9.063997   6.224122   2.091005
    47  H    5.430521   2.479185   8.805945   6.166129   3.193467
    48  H    6.801417   6.793941  12.069328   9.734123   5.533185
    49  H    7.045985   4.879109  10.361275   8.032292   5.292987
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491646   0.000000
    13  C    2.869817   1.536688   0.000000
    14  C    1.555329   3.841449   4.212692   0.000000
    15  C    2.392805   2.518696   1.515159   3.666123   0.000000
    16  C    2.475972   2.468335   3.672122   2.846573   4.178527
    17  C    2.885665   3.832678   4.902438   2.462650   5.072444
    18  C    3.261086   1.530599   2.510585   4.719511   3.196765
    19  C    3.723914   5.672349   6.420438   2.433502   6.043997
    20  C    4.252368   4.956806   6.145788   3.719375   6.428022
    21  C    4.892310   6.536309   7.459670   3.723942   7.252493
    22  C    5.194098   6.311935   7.425107   4.311129   7.508867
    23  C    6.128913   7.950619   8.811331   4.849224   8.466160
    24  C    8.582787  10.340850  11.244841   7.287145  10.918079
    25  C    9.187858  10.909198  11.899937   8.021515  11.549519
    26  C   10.273939  11.818893  12.905182   9.178494  12.658408
    27  C    8.924445  10.773009  11.717050   7.825514  11.232670
    28  C   11.040282  12.546514  13.678935  10.048672  13.408742
    29  C    9.772282  11.545509  12.541233   8.804455  12.046797
    30  C   10.800858  12.410403  13.500031   9.870037  13.114901
    31  H    1.133489   2.886033   3.359243   2.226309   2.712339
    32  H    3.393841   1.134930   2.171527   4.531307   3.461820
    33  H    3.328964   2.180203   1.121367   4.386454   2.163164
    34  H    3.861864   2.176427   1.119263   5.279791   2.168187
    35  H    2.176467   4.656247   4.884533   1.126191   4.025388
    36  H    2.191865   4.138829   4.251683   1.129735   3.769623
    37  H    2.698971   2.855673   2.186657   4.079651   1.122958
    38  H    3.303762   3.500868   2.193374   4.332962   1.123168
    39  H    3.668063   2.190436   3.491198   4.947097   4.168992
    40  H    4.240252   2.165314   2.735810   5.729938   3.647349
    41  H    3.080775   2.196920   2.776439   4.577127   2.911946
    42  H    4.011303   6.245183   6.800815   2.607014   6.185383
    43  H    4.944881   4.629777   5.971576   4.930318   6.685690
    44  H    7.493092   8.892323   9.932576   6.349253   9.851133
    45  H    9.376196  11.029372  11.944784   8.061262  11.699854
    46  H    8.567703  10.516005  11.291930   7.186120  10.831997
    47  H    8.193387  10.189378  11.032308   7.051918  10.447226
    48  H   11.945919  13.337063  14.522120  10.991568  14.320117
    49  H    9.796335  11.627455  12.573208   8.905057  11.985208
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494218   0.000000
    18  C    3.372561   4.609083   0.000000
    19  C    3.752571   2.400400   6.354627   0.000000
    20  C    2.512227   1.380581   5.608957   2.769676   0.000000
    21  C    4.323046   2.831425   7.158188   1.381690   2.473261
    22  C    3.904341   2.522961   6.912238   2.459946   1.498877
    23  C    5.798588   4.310963   8.522262   2.428057   3.886996
    24  C    8.094553   6.604789  10.873761   4.877329   5.896921
    25  C    8.735161   7.280814  11.248955   5.622873   6.543678
    26  C    9.584377   8.168583  12.101849   6.768979   7.264342
    27  C    8.788101   7.377076  10.990038   5.564674   6.837432
    28  C   10.409268   9.047346  12.675973   7.703223   8.165813
    29  C    9.661597   8.319768  11.598958   6.645259   7.772136
    30  C   10.436609   9.107199  12.430988   7.638875   8.388135
    31  H    3.097429   3.409914   3.098797   4.011228   4.671780
    32  H    2.531975   4.021739   2.162236   6.140716   4.947053
    33  H    3.823986   5.024209   3.451059   6.567837   6.222651
    34  H    4.570768   5.881888   2.595558   7.468856   7.075325
    35  H    3.881647   3.369659   5.341009   2.575549   4.508745
    36  H    3.218304   2.942217   5.276422   2.960319   4.130109
    37  H    4.610659   5.459039   2.967461   6.330947   6.788564
    38  H    5.126656   5.965689   4.223831   6.764191   7.330674
    39  H    3.204189   4.334649   1.116403   6.185331   5.120612
    40  H    4.275604   5.610031   1.116511   7.440716   6.563936
    41  H    3.895639   4.911608   1.115936   6.291356   6.000038
    42  H    4.608964   3.390706   6.906735   1.113383   3.882074
    43  H    2.540662   2.540484   5.207079   4.627792   1.937215
    44  H    6.511441   5.076233   9.454324   3.993071   4.112952
    45  H    8.700063   7.225750  11.632792   5.672163   6.399522
    46  H    8.376710   6.886519  11.097421   4.880479   6.376337
    47  H    8.309422   6.908211  10.447061   4.895491   6.557841
    48  H   11.171765   9.842199  13.437715   8.644696   8.874415
    49  H    9.915397   8.635746  11.586298   6.920809   8.231646
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449708   0.000000
    23  C    1.486379   2.589319   0.000000
    24  C    3.810820   4.413466   2.454278   0.000000
    25  C    4.570905   5.089776   3.283177   1.503675   0.000000
    26  C    5.597412   5.824304   4.460396   2.541712   1.409723
    27  C    4.759030   5.495447   3.504378   2.508068   1.397928
    28  C    6.596914   6.801427   5.522863   3.832674   2.447300
    29  C    5.881128   6.506157   4.761750   3.796827   2.429669
    30  C    6.709160   7.095074   5.636311   4.309917   2.806567
    31  H    5.148860   5.513241   6.290644   8.712998   9.145059
    32  H    6.842790   6.400586   8.308529  10.625569  11.240803
    33  H    7.575013   7.504619   8.933407  11.331191  12.109181
    34  H    8.487309   8.398208   9.847639  12.280341  12.883498
    35  H    3.952706   4.833191   4.806692   7.187359   7.846432
    36  H    4.171875   4.724687   5.252746   7.611514   8.514442
    37  H    7.534706   7.827056   8.700880  11.143383  11.641204
    38  H    8.024522   8.364315   9.178372  11.611361  12.310331
    39  H    6.805841   6.410173   8.166239  10.425890  10.712256
    40  H    8.231445   7.919741   9.613902  11.957488  12.334589
    41  H    7.208258   7.164798   8.477392  10.847853  11.160322
    42  H    2.162329   3.470657   2.604427   4.922810   5.660163
    43  H    4.398520   3.223490   5.767543   7.583641   8.158225
    44  H    2.643345   2.627700   2.055257   2.090604   2.897617
    45  H    4.531154   4.915479   3.317781   1.128945   2.154935
    46  H    4.066433   4.958541   2.604392   1.130437   2.145861
    47  H    4.313219   5.292833   3.052721   2.689589   2.157000
    48  H    7.481380   7.538039   6.474600   4.718518   3.443480
    49  H    6.342964   7.069620   5.303604   4.677466   3.428380
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418753   0.000000
    28  C    1.406012   2.805067   0.000000
    29  C    2.802877   1.389599   2.442775   0.000000
    30  C    2.420691   2.415180   1.403467   1.408086   0.000000
    31  H   10.222280   8.731963  10.861804   9.447666  10.496066
    32  H   12.068271  11.231150  12.834414  12.031297  12.809261
    33  H   13.116595  12.031404  13.981894  12.946556  13.893758
    34  H   13.862748  12.666773  14.587639  13.433703  14.377226
    35  H    9.086595   7.486676   9.898579   8.426089   9.591716
    36  H    9.683475   8.435422  10.658030   9.513031  10.571110
    37  H   12.740454  11.208871  13.387040  11.913439  12.991762
    38  H   13.467338  11.988403  14.256976  12.843113  13.956719
    39  H   11.470750  10.487022  11.988977  11.033068  11.774558
    40  H   13.159360  12.087989  13.720376  12.676757  13.483872
    41  H   12.078387  10.769645  12.598504  11.328124  12.237099
    42  H    6.933370   5.429664   7.841861   6.522721   7.652820
    43  H    8.680127   8.525302   9.503475   9.349335   9.808874
    44  H    3.503551   3.808320   4.720575   4.939847   5.315278
    45  H    2.639298   3.407905   4.030606   4.563676   4.805412
    46  H    3.350917   2.678174   4.514848   4.022258   4.769976
    47  H    3.415436   1.105450   3.910417   2.167238   3.422243
    48  H    2.178716   3.904009   1.098943   3.441147   2.179278
    49  H    3.902017   2.169886   3.434357   1.099180   2.173811
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911441   0.000000
    33  H    4.081958   2.376115   0.000000
    34  H    4.151759   2.609822   1.813366   0.000000
    35  H    2.409003   5.474881   5.159914   5.890271   0.000000
    36  H    3.117946   4.687894   4.141278   5.360687   1.830837
    37  H    2.528195   3.918373   3.107540   2.482378   4.252802
    38  H    3.681554   4.308250   2.456047   2.604609   4.581134
    39  H    3.425731   2.516411   4.316869   3.658217   5.598991
    40  H    4.124616   2.455496   3.621369   2.356757   6.360107
    41  H    2.593189   3.111858   3.854839   2.867449   4.976862
    42  H    4.206871   6.841385   6.968151   7.849734   2.279507
    43  H    5.401299   4.215053   5.997199   6.717654   5.892161
    44  H    7.724023   9.021012   9.983211  10.939061   6.554971
    45  H    9.591612  11.223843  11.953717  12.991750   8.050295
    46  H    8.702439  10.882990  11.364630  12.348339   6.949139
    47  H    7.997681  10.722022  11.348585  11.994144   6.611596
    48  H   11.772772  13.568129  14.819865  15.413180  10.894226
    49  H    9.363931  12.198478  13.050902  13.427814   8.419361
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.440331   0.000000
    38  H    4.214556   1.838323   0.000000
    39  H    5.616191   3.931603   5.241900   0.000000
    40  H    6.187350   3.410918   4.513472   1.812002   0.000000
    41  H    5.246468   2.326250   3.931924   1.814876   1.815012
    42  H    3.075939   6.426709   6.791159   6.850092   7.995667
    43  H    5.238060   7.074593   7.625082   4.587132   5.936092
    44  H    6.678441  10.138534  10.631651   8.927336  10.489329
    45  H    8.284846  11.993536  12.378349  11.167201  12.695394
    46  H    7.452311  11.064192  11.444133  10.748535  12.196232
    47  H    7.652484  10.423748  11.151485  10.038043  11.557506
    48  H   11.596920  14.299213  15.193781  12.697313  14.457213
    49  H    9.677547  11.762922  12.766142  11.055489  12.656749
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.688989   0.000000
    43  H    5.911800   5.722719   0.000000
    44  H    9.601034   4.505073   5.626776   0.000000
    45  H   11.684251   5.795836   7.958369   2.368558   0.000000
    46  H   10.991422   4.678266   8.174969   2.972114   1.834594
    47  H   10.161775   4.590854   8.353672   3.953195   3.745163
    48  H   13.406315   8.849575  10.073988   5.441443   4.726956
    49  H   11.217098   6.691806   9.822934   5.787522   5.532141
                   46         47         48         49
    46  H    0.000000
    47  H    2.497695   0.000000
    48  H    5.463194   5.009344   0.000000
    49  H    4.741477   2.509802   4.343541   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.140530    1.801394   -0.574109
      2          9           0        7.222796   -1.494242    2.683277
      3          8           0       -5.234939   -1.896029   -0.857169
      4          8           0       -3.999497    2.240896    0.679392
      5          8           0       -1.378840    3.011143    0.604472
      6          8           0        1.049232    2.390149   -0.153188
      7          8           0        1.887041   -1.513343   -1.597936
      8          7           0       -4.525392    0.035279    0.396909
      9          7           0       -1.930254   -0.383743   -0.739873
     10          7           0        2.791465    0.589861   -1.468715
     11          6           0       -4.180658   -1.282609   -0.100617
     12          6           0       -5.845122    0.214427    0.993340
     13          6           0       -6.932551   -0.525378    0.198609
     14          6           0       -3.000899   -1.277462   -1.114121
     15          6           0       -6.484682   -1.924266   -0.173185
     16          6           0       -3.640397    1.096797    0.320073
     17          6           0       -2.239995    0.852645   -0.140309
     18          6           0       -5.891508   -0.214380    2.461913
     19          6           0       -0.645503   -0.666151   -1.095701
     20          6           0       -1.239505    1.784940    0.049034
     21          6           0        0.407189    0.209815   -0.912422
     22          6           0        0.184209    1.522667   -0.339401
     23          6           0        1.743142   -0.295162   -1.324184
     24          6           0        4.119576    0.126990   -1.768966
     25          6           0        4.939611   -0.276369   -0.574863
     26          6           0        5.923284    0.577495   -0.035765
     27          6           0        4.739664   -1.531426    0.007422
     28          6           0        6.701129    0.173204    1.063496
     29          6           0        5.495070   -1.950833    1.095744
     30          6           0        6.479956   -1.094316    1.624027
     31          1           0       -3.947497   -1.950047    0.785362
     32          1           0       -6.081134    1.323857    0.954221
     33          1           0       -7.164082    0.051113   -0.734941
     34          1           0       -7.865149   -0.575931    0.815419
     35          1           0       -2.608737   -2.331059   -1.180814
     36          1           0       -3.402530   -0.979684   -2.127197
     37          1           0       -6.396563   -2.575766    0.737210
     38          1           0       -7.181690   -2.398225   -0.915512
     39          1           0       -5.119906    0.330490    3.056978
     40          1           0       -6.898197    0.033007    2.876609
     41          1           0       -5.718696   -1.311679    2.568609
     42          1           0       -0.460069   -1.665504   -1.550157
     43          1           0       -2.306170    3.195545    0.839744
     44          1           0        2.707265    1.502503   -1.073289
     45          1           0        4.649730    0.960498   -2.315515
     46          1           0        4.039169   -0.763405   -2.460789
     47          1           0        3.956454   -2.189341   -0.411803
     48          1           0        7.468357    0.842380    1.477308
     49          1           0        5.332721   -2.939199    1.548481
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3581998      0.0552914      0.0535124
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1595.3779570352 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330498885474     A.U. after   14 cycles
             Convg  =    0.4810D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000000246    0.000030061   -0.000009189
      2        9           0.000110268   -0.000011364    0.000119188
      3        8          -0.000016579    0.000139284    0.000120784
      4        8           0.000084517   -0.000192595    0.000013763
      5        8           0.000134908    0.000086728   -0.000117128
      6        8           0.000248773    0.000133727   -0.000065037
      7        8          -0.000136920    0.000187901   -0.000037986
      8        7          -0.000057637   -0.000015640    0.000316560
      9        7          -0.000109836    0.000086998   -0.000367239
     10        7           0.000519532   -0.000312082   -0.000942042
     11        6          -0.000060959    0.000149870   -0.000343099
     12        6          -0.000293554    0.000158643   -0.000052423
     13        6           0.000087721   -0.000084922    0.000180640
     14        6           0.000298014   -0.000193213    0.000267951
     15        6           0.000048683   -0.000081031   -0.000154978
     16        6           0.000069166   -0.000153634   -0.000282548
     17        6           0.000053316    0.000338132    0.000053500
     18        6           0.000036917   -0.000078155    0.000202122
     19        6           0.000075406    0.000032160    0.000138361
     20        6           0.000377579   -0.000223868    0.000061030
     21        6          -0.000208321    0.000089219    0.000088943
     22        6          -0.000419501   -0.000326408   -0.000090107
     23        6          -0.000281230    0.000076008    0.000493485
     24        6           0.000081461   -0.000027956    0.000279159
     25        6           0.000267426   -0.000079018   -0.000153482
     26        6          -0.000083320   -0.000185526    0.000016985
     27        6           0.000092330    0.000188741   -0.000067212
     28        6           0.000025664   -0.000113237   -0.000034234
     29        6           0.000089618    0.000036736    0.000133868
     30        6          -0.000100941    0.000057046    0.000035174
     31        1           0.000038368    0.000020120    0.000177636
     32        1          -0.000020419   -0.000097952   -0.000059342
     33        1          -0.000074826    0.000010064   -0.000116008
     34        1          -0.000055537   -0.000002622    0.000005664
     35        1           0.000018330    0.000052195   -0.000022608
     36        1          -0.000016161    0.000033711   -0.000151441
     37        1          -0.000032635    0.000062482    0.000095621
     38        1          -0.000074566    0.000086750   -0.000029915
     39        1           0.000014029   -0.000004221    0.000010920
     40        1          -0.000022962   -0.000040086   -0.000010806
     41        1          -0.000029986    0.000028261   -0.000008180
     42        1          -0.000090202    0.000035108    0.000010157
     43        1          -0.000128690    0.000048645    0.000100126
     44        1          -0.000393159   -0.000303455    0.000171917
     45        1           0.000054595    0.000088185    0.000059953
     46        1          -0.000098053    0.000215568   -0.000073294
     47        1          -0.000029002    0.000047584    0.000012465
     48        1           0.000035769   -0.000002679    0.000000072
     49        1          -0.000027638    0.000009734    0.000022253
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000942042 RMS     0.000172443

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000834589 RMS     0.000105963
 Search for a local minimum.
 Step number  22 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   19   20
                                                     21   22
 DE= -4.44D-05 DEPred=-4.86D-05 R= 9.13D-01
 SS=  1.41D+00  RLast= 5.78D-02 DXNew= 3.8208D-01 1.7351D-01
 Trust test= 9.13D-01 RLast= 5.78D-02 DXMaxT set to 2.27D-01
     Eigenvalues ---    0.00047   0.00110   0.00294   0.00499   0.00670
     Eigenvalues ---    0.00917   0.00991   0.01142   0.01185   0.01280
     Eigenvalues ---    0.01405   0.01512   0.01572   0.01605   0.01629
     Eigenvalues ---    0.01721   0.01858   0.01964   0.02044   0.02093
     Eigenvalues ---    0.02151   0.02155   0.02155   0.02156   0.02157
     Eigenvalues ---    0.02177   0.02201   0.02267   0.02421   0.03091
     Eigenvalues ---    0.03472   0.03889   0.03953   0.04372   0.04469
     Eigenvalues ---    0.04795   0.04833   0.04947   0.05053   0.05316
     Eigenvalues ---    0.05496   0.05552   0.05762   0.05767   0.05921
     Eigenvalues ---    0.06055   0.06186   0.06358   0.06766   0.07988
     Eigenvalues ---    0.08118   0.08634   0.09563   0.10330   0.10467
     Eigenvalues ---    0.11652   0.12135   0.13519   0.14973   0.15339
     Eigenvalues ---    0.15554   0.15777   0.15967   0.15975   0.16000
     Eigenvalues ---    0.16007   0.16022   0.16114   0.17118   0.17654
     Eigenvalues ---    0.19725   0.20576   0.21558   0.22367   0.22618
     Eigenvalues ---    0.23490   0.23527   0.23647   0.24050   0.24491
     Eigenvalues ---    0.24705   0.24850   0.24950   0.25014   0.25064
     Eigenvalues ---    0.25130   0.25176   0.25372   0.27497   0.28172
     Eigenvalues ---    0.28683   0.29557   0.29989   0.31111   0.32029
     Eigenvalues ---    0.32797   0.33271   0.33571   0.33867   0.33910
     Eigenvalues ---    0.33919   0.33953   0.34093   0.34105   0.34218
     Eigenvalues ---    0.34226   0.34255   0.34261   0.34348   0.34606
     Eigenvalues ---    0.35143   0.35271   0.35313   0.35341   0.35877
     Eigenvalues ---    0.37778   0.38679   0.39623   0.40316   0.42118
     Eigenvalues ---    0.42477   0.42913   0.43235   0.43979   0.44740
     Eigenvalues ---    0.46450   0.46596   0.47297   0.48233   0.50847
     Eigenvalues ---    0.52254   0.53689   0.56676   0.57288   0.65818
     Eigenvalues ---    0.70580   0.72936   0.82725   0.91505   0.96500
     Eigenvalues ---    1.032881000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19
 RFO step:  Lambda=-7.78753882D-06.
 DIIS coeffs:      1.14424      0.28178     -0.48098      0.05496
 Maximum step size (   0.227) exceeded in Quadratic search.
    -- Step size scaled by   0.601
 Iteration  1 RMS(Cart)=  0.04176043 RMS(Int)=  0.00080264
 Iteration  2 RMS(Cart)=  0.00137045 RMS(Int)=  0.00001365
 Iteration  3 RMS(Cart)=  0.00000104 RMS(Int)=  0.00001364
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001364
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55982   0.00001  -0.00010   0.00040   0.00031   2.56013
    R2        2.55900  -0.00016  -0.00007   0.00020   0.00013   2.55913
    R3        2.71237  -0.00011  -0.00038   0.00054   0.00015   2.71253
    R4        2.69277  -0.00008  -0.00036   0.00079   0.00042   2.69319
    R5        2.36558  -0.00014   0.00008   0.00000   0.00008   2.36566
    R6        3.68590   0.00006  -0.00006   0.00128   0.00123   3.68713
    R7        2.55742   0.00011   0.00032  -0.00030   0.00002   2.55744
    R8        1.84120  -0.00008   0.00002   0.00003   0.00005   1.84124
    R9        2.34163  -0.00006   0.00027  -0.00015   0.00012   2.34175
   R10        3.95652   0.00017  -0.00372   0.00493   0.00121   3.95773
   R11        2.37506  -0.00015  -0.00014   0.00051   0.00037   2.37543
   R12        2.74056  -0.00023  -0.00067   0.00100   0.00032   2.74089
   R13        2.75765  -0.00032  -0.00037   0.00011  -0.00025   2.75740
   R14        2.61571  -0.00047  -0.00087   0.00133   0.00045   2.61617
   R15        2.72873   0.00012   0.00043  -0.00034   0.00009   2.72882
   R16        2.66181   0.00003   0.00005  -0.00009  -0.00003   2.66179
   R17        2.57513   0.00004   0.00013  -0.00037  -0.00024   2.57489
   R18        2.60696  -0.00083   0.00061  -0.00095  -0.00034   2.60662
   R19        2.71771  -0.00046   0.00107  -0.00124  -0.00016   2.71755
   R20        1.88629  -0.00022   0.00030  -0.00097  -0.00067   1.88562
   R21        2.93915  -0.00017   0.00014   0.00018   0.00031   2.93946
   R22        2.14198  -0.00018   0.00015  -0.00005   0.00010   2.14208
   R23        2.90392  -0.00003  -0.00017   0.00056   0.00040   2.90432
   R24        2.89241  -0.00021  -0.00012   0.00008  -0.00004   2.89238
   R25        2.14471  -0.00012   0.00008  -0.00016  -0.00009   2.14462
   R26        2.86324  -0.00011  -0.00019   0.00021   0.00002   2.86325
   R27        2.11908  -0.00013   0.00012  -0.00008   0.00003   2.11911
   R28        2.11510  -0.00005   0.00029  -0.00021   0.00009   2.11519
   R29        2.12819  -0.00004   0.00017  -0.00010   0.00007   2.12826
   R30        2.13489  -0.00015   0.00003   0.00005   0.00009   2.13498
   R31        2.12208  -0.00010   0.00012  -0.00004   0.00008   2.12217
   R32        2.12248  -0.00012   0.00029  -0.00016   0.00012   2.12260
   R33        2.82366  -0.00023  -0.00007   0.00035   0.00028   2.82394
   R34        2.60892  -0.00029   0.00028   0.00001   0.00028   2.60920
   R35        2.10970  -0.00002   0.00015  -0.00004   0.00011   2.10980
   R36        2.10990  -0.00003   0.00002   0.00011   0.00013   2.11003
   R37        2.10881  -0.00001   0.00011   0.00011   0.00022   2.10903
   R38        2.61102  -0.00005  -0.00013   0.00048   0.00035   2.61136
   R39        2.10399  -0.00002   0.00019  -0.00009   0.00011   2.10410
   R40        2.83247   0.00026   0.00015   0.00011   0.00026   2.83272
   R41        2.73955  -0.00019  -0.00003   0.00010   0.00007   2.73962
   R42        2.80885  -0.00024  -0.00059   0.00040  -0.00020   2.80865
   R43        2.84153  -0.00028   0.00043  -0.00031   0.00012   2.84166
   R44        2.13340   0.00006   0.00008  -0.00142  -0.00134   2.13206
   R45        2.13622  -0.00023   0.00015   0.00076   0.00091   2.13712
   R46        2.66399  -0.00011  -0.00011  -0.00141  -0.00152   2.66248
   R47        2.64170  -0.00021   0.00001   0.00212   0.00214   2.64384
   R48        2.65698  -0.00012  -0.00011   0.00071   0.00059   2.65757
   R49        2.62596  -0.00019  -0.00016  -0.00018  -0.00034   2.62562
   R50        2.08900  -0.00005   0.00011   0.00167   0.00178   2.09078
   R51        2.65217  -0.00017  -0.00020  -0.00030  -0.00051   2.65166
   R52        2.07670  -0.00003   0.00007  -0.00001   0.00007   2.07677
   R53        2.66090  -0.00005  -0.00017   0.00036   0.00019   2.66109
   R54        2.07715  -0.00003   0.00009  -0.00009  -0.00001   2.07714
    A1        1.98195  -0.00005   0.00030  -0.00064  -0.00036   1.98159
    A2        1.94828   0.00009   0.00104  -0.00070   0.00032   1.94860
    A3        2.05641   0.00002   0.00122  -0.00206  -0.00087   2.05554
    A4        2.12455   0.00014  -0.00051   0.00116   0.00049   2.12503
    A5        2.10222  -0.00016  -0.00053   0.00097   0.00039   2.10261
    A6        2.08351  -0.00005  -0.00002  -0.00011  -0.00017   2.08334
    A7        2.09798   0.00004   0.00076  -0.00055   0.00021   2.09818
    A8        2.09483   0.00000   0.00007  -0.00012  -0.00007   2.09476
    A9        2.11432  -0.00015   0.00014   0.00633   0.00644   2.12076
   A10        2.07254   0.00032  -0.00109   0.00055  -0.00057   2.07197
   A11        2.04303  -0.00015  -0.00035  -0.00093  -0.00131   2.04172
   A12        1.97642   0.00002   0.00063  -0.00087  -0.00023   1.97619
   A13        1.78759  -0.00008   0.00007  -0.00046  -0.00037   1.78722
   A14        1.88750   0.00002  -0.00013   0.00062   0.00048   1.88798
   A15        1.98324  -0.00002  -0.00131   0.00165   0.00029   1.98353
   A16        1.89214   0.00002   0.00072  -0.00090  -0.00017   1.89197
   A17        1.93399   0.00003   0.00002  -0.00001   0.00002   1.93400
   A18        1.94926   0.00002   0.00001  -0.00005  -0.00003   1.94923
   A19        1.96618  -0.00002   0.00028  -0.00055  -0.00027   1.96592
   A20        1.86919   0.00001  -0.00021   0.00018  -0.00003   1.86916
   A21        1.91760  -0.00001  -0.00042   0.00079   0.00037   1.91797
   A22        1.88139  -0.00001   0.00013  -0.00023  -0.00011   1.88129
   A23        1.87615   0.00002   0.00021  -0.00015   0.00007   1.87622
   A24        1.94144  -0.00003   0.00043  -0.00063  -0.00021   1.94123
   A25        1.90621  -0.00001   0.00012  -0.00005   0.00006   1.90627
   A26        1.90325   0.00000  -0.00013   0.00020   0.00007   1.90332
   A27        1.90858   0.00004   0.00005  -0.00026  -0.00021   1.90836
   A28        1.91752   0.00000  -0.00045   0.00061   0.00016   1.91768
   A29        1.88595   0.00001  -0.00002   0.00016   0.00014   1.88609
   A30        1.97749  -0.00010  -0.00098   0.00152   0.00050   1.97799
   A31        1.91367   0.00003   0.00081  -0.00085  -0.00002   1.91364
   A32        1.91014   0.00006   0.00004  -0.00051  -0.00046   1.90968
   A33        1.87510   0.00002   0.00000  -0.00003  -0.00002   1.87508
   A34        1.89184  -0.00001   0.00020  -0.00041  -0.00020   1.89163
   A35        1.89366   0.00001  -0.00005   0.00026   0.00020   1.89386
   A36        1.93771  -0.00005   0.00021  -0.00038  -0.00017   1.93754
   A37        1.90903   0.00001   0.00002   0.00024   0.00026   1.90929
   A38        1.80841   0.00002  -0.00014   0.00036   0.00022   1.80864
   A39        1.93896   0.00001   0.00006  -0.00036  -0.00030   1.93866
   A40        1.94802  -0.00001  -0.00025   0.00019  -0.00006   1.94797
   A41        1.91739   0.00003   0.00009   0.00000   0.00009   1.91748
   A42        2.09620  -0.00008  -0.00032   0.00091   0.00062   2.09682
   A43        2.10207   0.00005  -0.00013  -0.00033  -0.00044   2.10163
   A44        2.08405   0.00003   0.00047  -0.00073  -0.00031   2.08375
   A45        2.07221  -0.00004   0.00035  -0.00059  -0.00026   2.07195
   A46        2.08491  -0.00002  -0.00010   0.00008  -0.00001   2.08490
   A47        2.12538   0.00006  -0.00019   0.00041   0.00022   2.12560
   A48        1.93236  -0.00002  -0.00001   0.00006   0.00005   1.93241
   A49        1.89824   0.00002  -0.00003  -0.00006  -0.00009   1.89815
   A50        1.94177   0.00002  -0.00043   0.00052   0.00008   1.94185
   A51        1.89342   0.00000   0.00002   0.00000   0.00002   1.89344
   A52        1.89855  -0.00001   0.00033  -0.00046  -0.00013   1.89842
   A53        1.89862  -0.00002   0.00013  -0.00007   0.00006   1.89868
   A54        2.15589   0.00003  -0.00004   0.00024   0.00019   2.15608
   A55        2.03714   0.00008   0.00035  -0.00036  -0.00001   2.03713
   A56        2.09013  -0.00012  -0.00029   0.00012  -0.00018   2.08995
   A57        2.20624  -0.00003   0.00014  -0.00002   0.00011   2.20635
   A58        1.94196   0.00002  -0.00005  -0.00019  -0.00022   1.94173
   A59        2.13488   0.00001  -0.00008   0.00019   0.00010   2.13498
   A60        2.10526  -0.00004   0.00007  -0.00010  -0.00002   2.10523
   A61        2.01822  -0.00001  -0.00018   0.00004  -0.00013   2.01810
   A62        2.15965   0.00004   0.00011   0.00006   0.00015   2.15980
   A63        2.09628  -0.00013  -0.00003  -0.00011  -0.00014   2.09615
   A64        2.19692   0.00012   0.00002   0.00032   0.00034   2.19726
   A65        1.98996   0.00001   0.00002  -0.00020  -0.00019   1.98977
   A66        2.10829  -0.00012   0.00016   0.00159   0.00175   2.11004
   A67        2.08580   0.00018  -0.00014  -0.00117  -0.00130   2.08450
   A68        2.08756  -0.00006  -0.00003  -0.00055  -0.00060   2.08696
   A69        2.00884  -0.00043   0.00122   0.00276   0.00398   2.01282
   A70        1.87247   0.00014  -0.00033  -0.00533  -0.00566   1.86681
   A71        1.89188   0.00010  -0.00043   0.00313   0.00269   1.89456
   A72        1.90329   0.00019   0.00000  -0.00165  -0.00164   1.90165
   A73        1.88968   0.00004  -0.00037   0.00064   0.00025   1.88993
   A74        1.89510  -0.00003  -0.00015   0.00038   0.00023   1.89533
   A75        2.11969  -0.00001   0.00028   0.00015   0.00041   2.12010
   A76        2.08703  -0.00005  -0.00014   0.00006  -0.00009   2.08694
   A77        2.07637   0.00006  -0.00014  -0.00033  -0.00048   2.07589
   A78        2.10271   0.00003   0.00020   0.00037   0.00057   2.10328
   A79        2.07349  -0.00001  -0.00026  -0.00052  -0.00078   2.07271
   A80        2.10697  -0.00002   0.00006   0.00017   0.00022   2.10719
   A81        2.11700  -0.00003   0.00006   0.00001   0.00007   2.11706
   A82        2.06884  -0.00001  -0.00023  -0.00085  -0.00109   2.06775
   A83        2.09732   0.00004   0.00016   0.00090   0.00105   2.09837
   A84        2.07689  -0.00003   0.00001   0.00045   0.00046   2.07735
   A85        2.10081   0.00000  -0.00002  -0.00038  -0.00040   2.10041
   A86        2.10548   0.00002   0.00000  -0.00007  -0.00007   2.10542
   A87        2.08343   0.00001   0.00000   0.00006   0.00006   2.08350
   A88        2.11027   0.00001  -0.00001   0.00002   0.00001   2.11028
   A89        2.08948  -0.00002   0.00001  -0.00008  -0.00007   2.08941
   A90        2.08597   0.00001   0.00002   0.00007   0.00009   2.08606
   A91        2.09153  -0.00002  -0.00002   0.00024   0.00022   2.09175
   A92        2.10569   0.00001   0.00000  -0.00031  -0.00031   2.10538
    D1       -0.91614  -0.00006   0.00201  -0.00344  -0.00145  -0.91759
    D2       -3.05891   0.00000   0.00321  -0.00467  -0.00144  -3.06035
    D3        1.18111   0.00000   0.00321  -0.00469  -0.00148   1.17963
    D4        1.01676   0.00004  -0.00069   0.00098   0.00028   1.01704
    D5       -1.12912   0.00006  -0.00092   0.00152   0.00060  -1.12852
    D6        3.11011   0.00001  -0.00096   0.00122   0.00026   3.11038
    D7       -0.03896  -0.00007   0.00246  -0.00062   0.00184  -0.03712
    D8        3.11805  -0.00005   0.00185   0.00085   0.00270   3.12075
    D9        0.77499   0.00005  -0.00292   0.00518   0.00228   0.77727
   D10        2.80520  -0.00005  -0.00330   0.00512   0.00184   2.80704
   D11       -1.31961   0.00000  -0.00365   0.00557   0.00193  -1.31768
   D12       -2.37074   0.00002  -0.01514   0.02354   0.00840  -2.36234
   D13       -0.34053  -0.00008  -0.01552   0.02348   0.00796  -0.33257
   D14        1.81784  -0.00003  -0.01587   0.02393   0.00805   1.82590
   D15       -0.71755  -0.00002   0.00281  -0.00477  -0.00196  -0.71951
   D16        1.45043  -0.00003   0.00248  -0.00418  -0.00170   1.44873
   D17       -2.77358  -0.00002   0.00278  -0.00457  -0.00179  -2.77537
   D18        2.42813   0.00002   0.01487  -0.02288  -0.00801   2.42012
   D19       -1.68708   0.00000   0.01455  -0.02229  -0.00774  -1.69482
   D20        0.37210   0.00002   0.01484  -0.02268  -0.00784   0.36427
   D21        3.06098  -0.00003   0.01211  -0.01627  -0.00417   3.05681
   D22       -0.12497   0.00001   0.01266  -0.02003  -0.00737  -0.13234
   D23       -0.08486  -0.00006  -0.00047   0.00256   0.00211  -0.08275
   D24        3.01238  -0.00002   0.00008  -0.00120  -0.00109   3.01129
   D25       -0.65376  -0.00002   0.00196  -0.00356  -0.00158  -0.65534
   D26       -2.74832   0.00000   0.00203  -0.00392  -0.00188  -2.75020
   D27        1.45967  -0.00006   0.00159  -0.00343  -0.00184   1.45783
   D28        2.61347   0.00005  -0.00469   0.00347  -0.00121   2.61226
   D29        0.51890   0.00007  -0.00462   0.00311  -0.00150   0.51740
   D30       -1.55629   0.00001  -0.00506   0.00360  -0.00146  -1.55775
   D31        0.19475   0.00003  -0.00508   0.00729   0.00221   0.19696
   D32       -2.98593   0.00002  -0.00341   0.00416   0.00075  -2.98518
   D33       -3.07224  -0.00004   0.00162   0.00024   0.00186  -3.07039
   D34        0.03026  -0.00004   0.00329  -0.00289   0.00040   0.03066
   D35        3.00562  -0.00002   0.00314  -0.00370  -0.00056   3.00506
   D36       -0.14321  -0.00003   0.00441  -0.00479  -0.00037  -0.14359
   D37       -0.00952   0.00005  -0.00355   0.00337  -0.00018  -0.00970
   D38        3.12483   0.00004  -0.00228   0.00229   0.00001   3.12484
   D39       -0.14073   0.00008  -0.00382   0.01054   0.00672  -0.13401
   D40        3.06066   0.00001  -0.00357   0.01316   0.00959   3.07025
   D41       -2.92730   0.00006   0.00040  -0.00839  -0.00799  -2.93529
   D42        0.27409  -0.00001   0.00065  -0.00577  -0.00512   0.26897
   D43       -1.49301   0.00001   0.00864   0.00831   0.01694  -1.47606
   D44        2.66874  -0.00005   0.00808   0.01258   0.02065   2.68939
   D45        0.62536  -0.00015   0.00866   0.01335   0.02201   0.64737
   D46        1.29931   0.00013   0.00434   0.02718   0.03152   1.33083
   D47       -0.82213   0.00006   0.00377   0.03145   0.03523  -0.78690
   D48       -2.86551  -0.00003   0.00436   0.03222   0.03659  -2.82892
   D49        2.85619   0.00000   0.00828  -0.01208  -0.00380   2.85238
   D50       -1.31059  -0.00002   0.00869  -0.01221  -0.00353  -1.31412
   D51        0.73247  -0.00001   0.00873  -0.01214  -0.00340   0.72907
   D52        0.71803   0.00004   0.00817  -0.01160  -0.00344   0.71459
   D53        2.83444   0.00002   0.00858  -0.01174  -0.00316   2.83128
   D54       -1.40568   0.00003   0.00863  -0.01166  -0.00304  -1.40872
   D55       -1.41739  -0.00001   0.00817  -0.01161  -0.00343  -1.42082
   D56        0.69902  -0.00002   0.00858  -0.01175  -0.00316   0.69586
   D57        2.74208  -0.00001   0.00862  -0.01167  -0.00304   2.73904
   D58        0.78156   0.00001  -0.00159   0.00263   0.00104   0.78260
   D59       -1.32672  -0.00001  -0.00199   0.00339   0.00140  -1.32532
   D60        2.89906  -0.00001  -0.00197   0.00312   0.00115   2.90021
   D61       -1.41343   0.00004  -0.00165   0.00279   0.00114  -1.41230
   D62        2.76147   0.00002  -0.00206   0.00355   0.00149   2.76296
   D63        0.70406   0.00001  -0.00203   0.00328   0.00125   0.70531
   D64        2.83025   0.00003  -0.00175   0.00267   0.00092   2.83117
   D65        0.72196   0.00001  -0.00216   0.00343   0.00127   0.72324
   D66       -1.33544   0.00000  -0.00213   0.00316   0.00103  -1.33441
   D67        0.97620   0.00002  -0.00243   0.00298   0.00054   0.97674
   D68        3.05501   0.00002  -0.00243   0.00297   0.00054   3.05556
   D69       -1.13724   0.00003  -0.00255   0.00316   0.00062  -1.13662
   D70       -3.12167   0.00001  -0.00252   0.00311   0.00059  -3.12108
   D71       -1.04285   0.00002  -0.00252   0.00310   0.00059  -1.04226
   D72        1.04808   0.00003  -0.00264   0.00329   0.00066   1.04874
   D73       -1.07888   0.00000  -0.00247   0.00317   0.00070  -1.07819
   D74        0.99994   0.00001  -0.00247   0.00317   0.00069   1.00063
   D75        3.09087   0.00002  -0.00259   0.00336   0.00077   3.09163
   D76       -0.94182  -0.00002   0.00030  -0.00034  -0.00003  -0.94185
   D77        1.18671  -0.00003   0.00052  -0.00055  -0.00003   1.18669
   D78       -2.94993   0.00000   0.00049  -0.00067  -0.00017  -2.95010
   D79        1.16507  -0.00003   0.00075  -0.00098  -0.00022   1.16485
   D80       -2.98958  -0.00004   0.00097  -0.00119  -0.00022  -2.98980
   D81       -0.84304  -0.00001   0.00094  -0.00131  -0.00036  -0.84340
   D82       -3.05095   0.00001   0.00049  -0.00058  -0.00009  -3.05104
   D83       -0.92242   0.00000   0.00071  -0.00079  -0.00008  -0.92251
   D84        1.22412   0.00003   0.00068  -0.00091  -0.00023   1.22390
   D85       -2.96275   0.00003  -0.00119   0.00003  -0.00116  -2.96391
   D86        0.21888   0.00003  -0.00291   0.00324   0.00033   0.21922
   D87        0.22335  -0.00001  -0.00174   0.00376   0.00202   0.22537
   D88       -2.87820   0.00000  -0.00346   0.00698   0.00352  -2.87469
   D89        3.13874   0.00001  -0.00118   0.00175   0.00058   3.13932
   D90       -0.01985  -0.00002  -0.00051   0.00014  -0.00037  -0.02022
   D91       -0.04318   0.00000   0.00057  -0.00150  -0.00093  -0.04411
   D92        3.08142  -0.00002   0.00123  -0.00312  -0.00188   3.07954
   D93       -0.02228   0.00000   0.00084  -0.00093  -0.00009  -0.02237
   D94        3.10854   0.00000   0.00120  -0.00112   0.00008   3.10862
   D95        3.12676   0.00001  -0.00047   0.00018  -0.00029   3.12647
   D96       -0.02560   0.00001  -0.00012   0.00000  -0.00012  -0.02572
   D97       -0.01716  -0.00001  -0.00238  -0.00060  -0.00297  -0.02013
   D98        3.11705   0.00004  -0.00139   0.00069  -0.00070   3.11634
   D99        3.13911   0.00001  -0.00295   0.00080  -0.00216   3.13696
   D100      -0.00986   0.00006  -0.00197   0.00208   0.00011  -0.00975
   D101      -3.11909  -0.00001   0.00288  -0.00034   0.00254  -3.11655
   D102       0.03039  -0.00006   0.00183  -0.00171   0.00012   0.03051
   D103       0.03418   0.00000   0.00250  -0.00014   0.00236   0.03654
   D104      -3.09952  -0.00006   0.00145  -0.00151  -0.00006  -3.09959
   D105      -0.19832  -0.00005   0.00230  -0.00608  -0.00378  -0.20209
   D106       2.88426   0.00001   0.00206  -0.00856  -0.00650   2.87775
   D107       2.93213  -0.00005   0.00266  -0.00627  -0.00361   2.92852
   D108      -0.26848   0.00001   0.00242  -0.00876  -0.00633  -0.27481
   D109      -1.76395  -0.00019  -0.00598  -0.08144  -0.08742  -1.85137
   D110       1.39277  -0.00019  -0.00614  -0.07170  -0.07784   1.31494
   D111       0.34070  -0.00015  -0.00557  -0.08771  -0.09329   0.24741
   D112      -2.78577  -0.00015  -0.00572  -0.07798  -0.08370  -2.86947
   D113       2.39967  -0.00005  -0.00597  -0.08782  -0.09379   2.30588
   D114      -0.72679  -0.00005  -0.00612  -0.07809  -0.08420  -0.81099
   D115       0.01764   0.00002  -0.00019   0.00754   0.00735   0.02500
   D116      -3.11756   0.00002   0.00020   0.00366   0.00387  -3.11369
   D117      -3.13899   0.00002  -0.00003  -0.00214  -0.00217  -3.14116
   D118       0.00899   0.00001   0.00036  -0.00601  -0.00565   0.00334
   D119       3.11984  -0.00002   0.00014  -0.00543  -0.00529   3.11455
   D120      -0.03003  -0.00001  -0.00058   0.00162   0.00104  -0.02899
   D121      -0.00700  -0.00001  -0.00001   0.00405   0.00404  -0.00296
   D122       3.12632  -0.00001  -0.00073   0.01111   0.01037   3.13669
   D123      -3.14102  -0.00001  -0.00001   0.00005   0.00004  -3.14098
   D124       0.00322   0.00000  -0.00009  -0.00045  -0.00054   0.00267
   D125      -0.00571   0.00000  -0.00039   0.00386   0.00347  -0.00224
   D126       3.13852   0.00001  -0.00047   0.00336   0.00289   3.14141
   D127       0.00174   0.00000  -0.00028   0.00001  -0.00027   0.00147
   D128      -3.14126   0.00001  -0.00034   0.00263   0.00229  -3.13897
   D129      -3.13144   0.00000   0.00045  -0.00715  -0.00670  -3.13814
   D130       0.00874   0.00000   0.00039  -0.00453  -0.00414   0.00460
   D131      -3.14121   0.00001   0.00006  -0.00099  -0.00092   3.14105
   D132       0.00033  -0.00001   0.00009   0.00029   0.00038   0.00072
   D133      -0.00226   0.00000   0.00014  -0.00049  -0.00034  -0.00261
   D134       3.13928  -0.00002   0.00017   0.00079   0.00096   3.14024
   D135      -3.13999  -0.00001   0.00027  -0.00094  -0.00067  -3.14066
   D136       0.00165   0.00001   0.00024  -0.00222  -0.00198  -0.00033
   D137       0.00300  -0.00002   0.00033  -0.00353  -0.00320  -0.00021
   D138      -3.13854   0.00000   0.00030  -0.00481  -0.00452   3.14013
         Item               Value     Threshold  Converged?
 Maximum Force            0.000835     0.000450     NO 
 RMS     Force            0.000106     0.000300     YES
 Maximum Displacement     0.235893     0.001800     NO 
 RMS     Displacement     0.041887     0.001200     NO 
 Predicted change in Energy=-5.046300D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.157191    1.307246    1.541682
      2          9           0       -7.235605   -0.104016   -2.872648
      3          8           0        5.292297   -2.088826   -0.156655
      4          8           0        4.106611    2.303831    0.370626
      5          8           0        1.500481    2.980920    0.837651
      6          8           0       -0.928011    2.106784    1.276200
      7          8           0       -1.813867   -2.017803    0.794865
      8          7           0        4.596963    0.206136   -0.393144
      9          7           0        2.010777   -0.659155    0.481165
     10          7           0       -2.682782   -0.080558    1.664047
     11          6           0        4.238408   -1.191819   -0.537569
     12          6           0        5.911311    0.623720   -0.869835
     13          6           0        6.997490   -0.403308   -0.512781
     14          6           0        3.070793   -1.635462    0.389478
     15          6           0        6.533048   -1.816112   -0.802632
     16          6           0        3.732835    1.124730    0.177888
     17          6           0        2.334245    0.711567    0.504038
     18          6           0        5.931391    0.900996   -2.374956
     19          6           0        0.725717   -1.059953    0.692326
     20          6           0        1.347329    1.637619    0.777612
     21          6           0       -0.314446   -0.186391    0.946349
     22          6           0       -0.076202    1.241221    1.029534
     23          6           0       -1.653613   -0.810747    1.107022
     24          6           0       -4.015498   -0.612261    1.759909
     25          6           0       -4.865138   -0.444024    0.530665
     26          6           0       -5.909514    0.500416    0.481937
     27          6           0       -4.637965   -1.260195   -0.582718
     28          6           0       -6.715964    0.621659   -0.663791
     29          6           0       -5.421990   -1.157244   -1.725166
     30          6           0       -6.464824   -0.211753   -1.764388
     31          1           0        3.984981   -1.385712   -1.625271
     32          1           0        6.165066    1.594992   -0.340496
     33          1           0        7.249093   -0.311114    0.576117
     34          1           0        7.921555   -0.177927   -1.102833
     35          1           0        2.661767   -2.600940   -0.021549
     36          1           0        3.489483   -1.833168    1.420019
     37          1           0        6.423798   -1.986698   -1.907212
     38          1           0        7.232106   -2.579166   -0.365916
     39          1           0        5.160956    1.661953   -2.646722
     40          1           0        6.936513    1.299845   -2.653164
     41          1           0        5.739297   -0.029516   -2.960464
     42          1           0        0.528755   -2.154848    0.645851
     43          1           0        2.427506    3.243790    0.693190
     44          1           0       -2.584329    0.909878    1.734772
     45          1           0       -4.516437   -0.090677    2.625893
     46          1           0       -3.946345   -1.716298    1.995055
     47          1           0       -3.812842   -1.995899   -0.537860
     48          1           0       -7.528996    1.360422   -0.694831
     49          1           0       -5.239414   -1.803434   -2.595391
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.758250   0.000000
     3  O   12.062688  12.971678   0.000000
     4  O   10.378352  12.040034   4.580317   0.000000
     5  O    7.869993   9.980098   6.408497   2.732852   0.000000
     6  O    5.296609   7.866786   7.638615   5.119210   2.618016
     7  O    5.520702   6.819713   7.169937   7.342245   5.997830
     8  N   10.982159  12.093544   2.409620   2.285631   4.336183
     9  N    8.468006   9.851488   3.635815   3.630981   3.692916
    10  N    3.743327   6.427313   8.423181   7.311231   5.249311
    11  C   10.892066  11.759630   1.435409   3.614106   5.176798
    12  C   12.326044  13.318493   2.872230   2.760156   5.284631
    13  C   13.423578  14.430508   2.423939   4.057855   6.594981
    14  C    9.754117  10.918271   2.332140   4.073243   4.896706
    15  C   13.277550  14.028259   1.425174   4.923217   7.143443
    16  C    9.985283  11.450863   3.587587   1.251853   2.977270
    17  C    8.575315  10.180826   4.126595   2.386291   2.440578
    18  C   12.713730  13.214672   3.777345   3.582735   5.854904
    19  C    7.327992   8.775278   4.757415   4.780061   4.117043
    20  C    7.550548   9.488122   5.506543   2.867597   1.353336
    21  C    6.059955   7.905313   6.022577   5.106702   3.652073
    22  C    6.102875   8.264002   6.427833   4.365687   2.355696
    23  C    4.995702   6.891725   7.174680   6.589618   4.939394
    24  C    2.884264   5.664626   9.617095   8.740844   6.647370
    25  C    2.399688   4.161401  10.312675   9.384487   7.235025
    26  C    1.354762   3.657471  11.514883  10.177792   7.822241
    27  C    3.662360   3.650789   9.973879   9.490983   7.595066
    28  C    2.376209   2.382369  12.320806  11.001266   8.679309
    29  C    4.157707   2.390650  10.868487  10.352083   8.462449
    30  C    3.651315   1.354234  12.014080  11.074371   8.967154
    31  H   10.961080  11.362229   2.088128   4.196561   5.595195
    32  H   12.468497  13.743231   3.790255   2.290280   5.006714
    33  H   13.538089  14.891049   2.743403   4.093330   6.629663
    34  H   14.401746  15.260315   3.385230   4.783722   7.414444
    35  H    9.771982  10.598178   2.683319   5.128172   5.765759
    36  H   10.145705  11.680945   2.408609   4.312405   5.241253
    37  H   13.454599  13.822296   2.086906   5.382057   7.513359
    38  H   14.071830  14.890425   2.011736   5.844217   8.075560
    39  H   12.073484  12.523755   4.504001   3.260067   5.222989
    40  H   13.749250  14.243172   4.518749   4.261413   6.675496
    41  H   12.789945  12.975413   3.507408   4.382503   6.438631
    42  H    7.582248   8.767613   4.831119   5.723340   5.230407
    43  H    8.841220  10.830453   6.112778   1.951145   0.974344
    44  H    3.600073   6.625003   8.637764   6.969411   4.666874
    45  H    2.412836   6.134167  10.389728   9.229131   6.988263
    46  H    3.772957   6.092062   9.493216   9.146055   7.285009
    47  H    4.553157   4.554752   9.113589   9.057083   7.408924
    48  H    2.624246   2.640746  13.288058  11.722310   9.300858
    49  H    5.256807   2.636223  10.814149  10.630855   8.949973
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246015   0.000000
     8  N    6.076553   6.888832   0.000000
     9  N    4.113268   4.070900   2.863826   0.000000
    10  N    2.830921   2.294212   7.570265   4.874779   0.000000
    11  C    6.392373   6.252013   1.450414   2.506769   7.347441
    12  C    7.319923   8.332301   1.459151   4.322631   8.987491
    13  C    8.503798   9.052985   2.479570   5.091237   9.927256
    14  C    5.548073   4.916343   2.516580   1.444028   6.094742
    15  C    8.682053   8.500803   2.829416   4.841242   9.696812
    16  C    4.888170   6.404848   1.384416   2.497941   6.694888
    17  C    3.631140   4.974020   2.486018   1.408558   5.209956
    18  C    7.863604   8.863192   2.488194   5.095362   9.564569
    19  C    3.619938   2.716151   4.215183   1.362574   3.677135
    20  C    2.376106   4.832760   3.738974   2.408986   4.469865
    21  C    2.396647   2.371767   5.105903   2.417966   2.476955
    22  C    1.239202   3.700782   4.993384   2.875346   2.990646
    23  C    3.011164   1.257023   6.508014   3.720542   1.379362
    24  C    4.142434   2.784607   8.915149   6.160631   1.438065
    25  C    4.750096   3.443376   9.529296   6.879457   2.485828
    26  C    5.294020   4.818057  10.546962   8.004724   3.485214
    27  C    5.343771   3.232219   9.352537   6.760093   3.203473
    28  C    6.282480   5.755432  11.323790   8.894235   4.709405
    29  C    6.313313   4.484381  10.198652   7.769299   4.488795
    30  C    6.728825   5.607406  11.154285   8.779435   5.106391
    31  H    6.689810   6.315318   2.103958   2.976985   7.548649
    32  H    7.292967   8.832027   2.095385   4.797335   9.225512
    33  H    8.555780   9.224851   2.870681   5.250724   9.993942
    34  H    9.444284  10.087855   3.421122   6.138235  10.959793
    35  H    6.060802   4.586707   3.429685   2.108800   6.144734
    36  H    5.920993   5.343260   2.944967   2.108632   6.420907
    37  H    8.996655   8.669563   3.230829   5.190518   9.965795
    38  H    9.552077   9.137405   3.834401   5.627279  10.424433
    39  H    7.256907   8.604259   2.741552   5.009476   9.118295
    40  H    8.828464   9.973206   3.431819   6.158293  10.633657
    41  H    8.183281   8.666375   2.819857   5.113034   9.608336
    42  H    4.547639   2.351353   4.817060   2.112015   3.956434
    43  H    3.590568   6.758990   3.887673   3.930852   6.173240
    44  H    2.094341   3.169913   7.522914   5.014817   0.997827
    45  H    4.418972   3.790826   9.605037   6.894023   2.070638
    46  H    4.923724   2.465528   9.076748   6.236723   2.093276
    47  H    5.333392   2.402611   8.694522   6.061339   3.129531
    48  H    6.929287   6.803991  12.184509   9.821859   5.579114
    49  H    6.990509   4.824331  10.278257   7.958633   5.258088
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491021   0.000000
    13  C    2.869651   1.536899   0.000000
    14  C    1.555493   3.841655   4.213220   0.000000
    15  C    2.392775   2.518701   1.515169   3.666192   0.000000
    16  C    2.476668   2.468702   3.670135   2.846354   4.177459
    17  C    2.886808   3.832837   4.901298   2.462555   5.072129
    18  C    3.259150   1.530580   2.511069   4.717916   3.196384
    19  C    3.724115   5.671463   6.420172   2.433580   6.044152
    20  C    4.253676   4.957015   6.144494   3.719413   6.427838
    21  C    4.892993   6.535660   7.459257   3.724212   7.252799
    22  C    5.195321   6.311832   7.424307   4.311445   7.509081
    23  C    6.129096   7.949449   8.810866   4.849231   8.466343
    24  C    8.587273  10.343343  11.246986   7.289756  10.921890
    25  C    9.196460  10.919402  11.908501   8.026112  11.557636
    26  C   10.338441  11.898504  12.976784   9.231275  12.721390
    27  C    8.876751  10.720018  11.667175   7.778878  11.186999
    28  C   11.104184  12.628956  13.752534  10.098742  13.472131
    29  C    9.733184  11.504222  12.501271   8.765145  12.008668
    30  C   10.817800  12.436517  13.521728   9.878972  13.131779
    31  H    1.133541   2.884310   3.358268   2.226506   2.711941
    32  H    3.393694   1.134883   2.171592   4.532463   3.461879
    33  H    3.328687   2.180447   1.121384   4.387131   2.163027
    34  H    3.861744   2.176696   1.119309   5.280273   2.168345
    35  H    2.176625   4.655916   4.885631   1.126229   4.026519
    36  H    2.191887   4.140650   4.252803   1.129780   3.768787
    37  H    2.698830   2.855359   2.186478   4.079313   1.123002
    38  H    3.304001   3.500988   2.193394   4.333327   1.123234
    39  H    3.666557   2.190499   3.491684   4.945729   4.168962
    40  H    4.238384   2.165282   2.735998   5.728655   3.646429
    41  H    3.077992   2.197051   2.777394   4.574066   2.911736
    42  H    4.011164   6.244169   6.801092   2.607191   6.185821
    43  H    4.946591   4.630844   5.969962   4.930838   6.685475
    44  H    7.492023   8.890544   9.929109   6.345785   9.848655
    45  H    9.373757  11.021271  11.938155   8.059403  11.697138
    46  H    8.583674  10.528849  11.304014   7.198934  10.846875
    47  H    8.091302  10.076297  10.927042   6.955164  10.350839
    48  H   12.042029  13.461619  14.634298  11.068269  14.416763
    49  H    9.717912  11.541546  12.491575   8.831602  11.908191
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494366   0.000000
    18  C    3.376495   4.611285   0.000000
    19  C    3.752366   2.400230   6.352369   0.000000
    20  C    2.512640   1.380730   5.612034   2.769580   0.000000
    21  C    4.323199   2.831525   7.157091   1.381874   2.473253
    22  C    3.904822   2.523279   6.913572   2.460119   1.499012
    23  C    5.798551   4.310922   8.519773   2.428022   3.886986
    24  C    8.096703   6.606737  10.877852   4.880500   5.898032
    25  C    8.747033   7.291586  11.261295   5.627003   6.556597
    26  C    9.667322   8.246492  12.187261   6.819479   7.351355
    27  C    8.737087   7.326705  10.935911   5.516785   6.787604
    28  C   10.494709   9.125689  12.765646   7.748902   8.253879
    29  C    9.624959   8.283779  11.556723   6.606666   7.739434
    30  C   10.466656   9.133559  12.461025   7.645833   8.420907
    31  H    3.101174   3.414303   3.095088   4.012503   4.676706
    32  H    2.530931   4.021052   2.162235   6.140193   4.945965
    33  H    3.818940   5.020637   3.451721   6.567244   6.218438
    34  H    4.569741   5.881433   2.596752   7.468644   7.074794
    35  H    3.881698   3.369899   5.337839   2.575373   4.509078
    36  H    3.217339   2.940965   5.276401   2.960710   4.128907
    37  H    4.611931   5.460697   2.966483   6.331239   6.790765
    38  H    5.124399   5.964460   4.223699   6.764687   7.329361
    39  H    3.210383   4.338296   1.116460   6.182990   5.125466
    40  H    4.278910   5.612028   1.116580   7.438746   6.566832
    41  H    3.899670   4.913894   1.116052   6.288136   6.003493
    42  H    4.608769   3.390611   6.903038   1.113440   3.882039
    43  H    2.541621   2.540990   5.213388   4.627991   1.937446
    44  H    6.509733   5.074092   9.455551   3.990405   4.111411
    45  H    8.690250   7.216489  11.625361   5.670834   6.386463
    46  H    8.387095   6.896628  11.113816   4.894493   6.383880
    47  H    8.196820   6.797250  10.330392   4.794566   6.446727
    48  H   11.298054   9.956998  13.572616   8.713363   9.001892
    49  H    9.836996   8.561075  11.495626   6.851615   8.161077
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449743   0.000000
    23  C    1.486273   2.589363   0.000000
    24  C    3.813271   4.414396   2.458487   0.000000
    25  C    4.576895   5.101257   3.283377   1.503739   0.000000
    26  C    5.656162   5.905606   4.496951   2.541369   1.408922
    27  C    4.709981   5.446661   3.458841   2.509021   1.399059
    28  C    6.650183   6.880236   5.551122   3.832675   2.447031
    29  C    5.845217   6.474446   4.726733   3.797496   2.430544
    30  C    6.721302   7.122613   5.634850   4.310485   2.807172
    31  H    5.151376   5.517425   6.292040   8.721545   9.157481
    32  H    6.842029   6.399653   8.307505  10.626737  11.250862
    33  H    7.573621   7.501685   8.932506  11.330625  12.115045
    34  H    8.487103   8.397921   9.847221  12.283206  12.893356
    35  H    3.952811   4.833575   4.806347   7.191266   7.849301
    36  H    4.172063   4.724241   5.253071   7.611234   8.515889
    37  H    7.535771   7.829045   8.701325  11.149698  11.651746
    38  H    8.024827   8.363851   9.178936  11.614493  12.316899
    39  H    6.804892   6.412464   8.163528  10.430616  10.726299
    40  H    8.230540   7.921103   9.611653  11.961518  12.347340
    41  H    7.206636   7.166232   8.474071  10.852536  11.172012
    42  H    2.162432   3.470803   2.604231   4.926554   5.659883
    43  H    4.398697   3.223657   5.767674   7.584149   8.173680
    44  H    2.641172   2.626376   2.054471   2.089445   2.912904
    45  H    4.526230   4.902857   3.319824   1.128237   2.153236
    46  H    4.078124   4.965598   2.620162   1.130918   2.146462
    47  H    4.209035   5.186342   2.961839   2.689845   2.158099
    48  H    7.558825   7.650606   6.517727   4.718251   3.442964
    49  H    6.278062   7.004910   5.248929   4.678194   3.429330
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418693   0.000000
    28  C    1.406326   2.804644   0.000000
    29  C    2.803002   1.389417   2.442414   0.000000
    30  C    2.421060   2.415158   1.403197   1.408189   0.000000
    31  H   10.290716   8.686649  10.929969   9.410275  10.516462
    32  H   12.151953  11.176593  12.921796  11.989661  12.837675
    33  H   13.183944  11.981060  14.050987  12.906129  13.912561
    34  H   13.938081  12.616789  14.665914  13.393899  14.401621
    35  H    9.129007   7.443024   9.936773   8.386519   9.593767
    36  H    9.729684   8.390153  10.701383   9.474355  10.576279
    37  H   12.806419  11.164439  13.453735  11.876188  13.011050
    38  H   13.524232  11.945094  14.313723  12.806075  13.970192
    39  H   11.562568  10.431583  12.086168  10.990718  11.808813
    40  H   13.247201  12.033665  13.813315  12.634519  13.515572
    41  H   12.158361  10.717080  12.681966  11.285923  12.263946
    42  H    6.966247   5.385609   7.868298   6.482923   7.648204
    43  H    8.779330   8.475536   9.608330   9.318376   9.851599
    44  H    3.576885   3.781190   4.786081   4.929146   5.344194
    45  H    2.624234   3.417269   4.020866   4.570482   4.804731
    46  H    3.325264   2.707635   4.495141   4.041053   4.768628
    47  H    3.415788   1.106391   3.910958   2.168500   3.423530
    48  H    2.178787   3.903621   1.098978   3.440887   2.179024
    49  H    3.902141   2.169724   3.434000   1.099176   2.173855
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.909988   0.000000
    33  H    4.081090   2.376664   0.000000
    34  H    4.150698   2.609531   1.813509   0.000000
    35  H    2.408236   5.475461   5.161789   5.891140   0.000000
    36  H    3.117616   4.691528   4.142884   5.361703   1.831039
    37  H    2.527549   3.917913   3.107348   2.482327   4.252752
    38  H    3.681593   4.308458   2.455967   2.604675   4.583346
    39  H    3.422651   2.516226   4.317406   3.659188   5.595510
    40  H    4.120718   2.455743   3.622312   2.357465   6.357277
    41  H    2.588364   3.111998   3.855668   2.869680   4.971985
    42  H    4.206550   6.841212   6.969014   7.849815   2.279070
    43  H    5.406781   4.213834   5.991556   6.717025   5.892928
    44  H    7.727578   9.018206   9.976447  10.936586   6.552254
    45  H    9.592895  11.213182  11.944784  12.985170   8.052142
    46  H    8.724792  10.893121  11.372149  12.361656   6.965374
    47  H    7.896888  10.606229  11.244814  11.887820   6.523282
    48  H   11.873442  13.700653  14.926528  15.532304  10.954330
    49  H    9.284670  12.111813  12.971056  13.344703   8.348014
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.438947   0.000000
    38  H    4.213467   1.838471   0.000000
    39  H    5.616767   3.931195   5.242025   0.000000
    40  H    6.187779   3.408912   4.512827   1.812116   0.000000
    41  H    5.244373   2.325605   3.932032   1.814933   1.815202
    42  H    3.077129   6.426348   6.792543   6.845896   7.992356
    43  H    5.237517   7.077461   7.623169   4.596626   5.942066
    44  H    6.671924  10.139061  10.627734   8.930428  10.490591
    45  H    8.281616  11.993027  12.376258  11.159038  12.687477
    46  H    7.458946  11.083352  11.457596  10.765761  12.212275
    47  H    7.561992  10.327827  11.061674   9.917471  11.440501
    48  H   11.665268  14.399776  15.281317  12.842728  14.597591
    49  H    9.608228  11.684935  12.692956  10.962630  12.565305
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.683733   0.000000
    43  H    5.918756   5.723006   0.000000
    44  H    9.602627   4.502176   5.625881   0.000000
    45  H   11.678665   5.799598   7.941811   2.351223   0.000000
    46  H   11.009726   4.694593   8.180667   2.969787   1.834559
    47  H   10.048832   4.502877   8.240860   3.888141   3.759555
    48  H   13.531911   8.892800  10.227688   5.527719   4.712579
    49  H   11.127091   6.625776   9.750431   5.758632   5.542386
                   46         47         48         49
    46  H    0.000000
    47  H    2.551796   0.000000
    48  H    5.434802   5.009923   0.000000
    49  H    4.769886   2.511092   4.343305   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.261967    1.761807   -0.597522
      2          9           0        7.239448   -1.601536    2.623254
      3          8           0       -5.235290   -1.873572   -0.922351
      4          8           0       -4.020426    2.220422    0.733735
      5          8           0       -1.402090    3.002076    0.691177
      6          8           0        1.031635    2.409969   -0.070665
      7          8           0        1.889911   -1.455381   -1.603987
      8          7           0       -4.535730    0.019736    0.393805
      9          7           0       -1.934949   -0.358634   -0.743857
     10          7           0        2.785290    0.649458   -1.426913
     11          6           0       -4.186136   -1.282226   -0.141338
     12          6           0       -5.858283    0.177099    0.989804
     13          6           0       -6.940770   -0.539409    0.167066
     14          6           0       -3.000712   -1.245312   -1.147801
     15          6           0       -6.488498   -1.925355   -0.245661
     16          6           0       -3.655748    1.087416    0.345866
     17          6           0       -2.252191    0.860854   -0.114380
     18          6           0       -5.909554   -0.298039    2.443863
     19          6           0       -0.647314   -0.627687   -1.099123
     20          6           0       -1.255810    1.791286    0.104566
     21          6           0        0.401663    0.246559   -0.887189
     22          6           0        0.171157    1.543646   -0.282055
     23          6           0        1.741385   -0.243740   -1.304031
     24          6           0        4.117552    0.209677   -1.742666
     25          6           0        4.941271   -0.241542   -0.568306
     26          6           0        5.988248    0.550284   -0.056534
     27          6           0        4.686860   -1.487179    0.015674
     28          6           0        6.770388    0.098279    1.021289
     29          6           0        5.446575   -1.953373    1.081495
     30          6           0        6.492220   -1.156061    1.585396
     31          1           0       -3.956941   -1.975651    0.725582
     32          1           0       -6.096594    1.286667    0.984760
     33          1           0       -7.168535    0.065226   -0.749471
     34          1           0       -7.876361   -0.610455    0.777373
     35          1           0       -2.604601   -2.295431   -1.241274
     36          1           0       -3.397975   -0.920884   -2.154445
     37          1           0       -6.403713   -2.604365    0.644783
     38          1           0       -7.181155   -2.377308   -1.005673
     39          1           0       -5.142002    0.229876    3.059210
     40          1           0       -6.918766   -0.066615    2.861814
     41          1           0       -5.733927   -1.397778    2.516674
     42          1           0       -0.455918   -1.614400   -1.578199
     43          1           0       -2.330912    3.176857    0.928002
     44          1           0        2.692469    1.554627   -1.017388
     45          1           0        4.639132    1.074558   -2.245512
     46          1           0        4.048911   -0.646842   -2.477947
     47          1           0        3.859862   -2.100543   -0.389244
     48          1           0        7.585607    0.721099    1.415329
     49          1           0        5.242677   -2.934160    1.533900
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3606683      0.0549894      0.0531948
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.5079008926 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330504944711     A.U. after   14 cycles
             Convg  =    0.5492D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000182281    0.000098795   -0.000014230
      2        9           0.000177563   -0.000024534    0.000158070
      3        8           0.000141069    0.000208486   -0.000086413
      4        8           0.000122296   -0.000394035    0.000042770
      5        8           0.000157554    0.000063262   -0.000101838
      6        8           0.000250017   -0.000026213   -0.000170787
      7        8          -0.000396625    0.000489904    0.000053175
      8        7          -0.000328686   -0.000074219    0.000465352
      9        7          -0.000036964    0.000131976   -0.000368442
     10        7           0.000760678   -0.000839269   -0.001395528
     11        6          -0.000190779    0.000275736   -0.000165914
     12        6          -0.000166256    0.000177736    0.000009786
     13        6           0.000024677   -0.000014116    0.000126147
     14        6           0.000309631   -0.000169219    0.000249870
     15        6          -0.000020991   -0.000109689   -0.000099691
     16        6           0.000010469   -0.000127799   -0.000525772
     17        6           0.000031991    0.000453894    0.000039893
     18        6           0.000071522   -0.000110334    0.000163001
     19        6          -0.000095757    0.000032899    0.000156835
     20        6           0.000430795   -0.000287588   -0.000118720
     21        6           0.000021947    0.000307920   -0.000090808
     22        6          -0.000266712   -0.000343324    0.000189764
     23        6          -0.000672917   -0.000260704    0.001017018
     24        6           0.000459767    0.000128616    0.000253965
     25        6           0.000876371   -0.001546977   -0.000802537
     26        6          -0.000124410    0.000527306   -0.000258255
     27        6          -0.000024119    0.000253483    0.000623864
     28        6          -0.000030617   -0.000066390    0.000044811
     29        6           0.000248454   -0.000057043    0.000298768
     30        6          -0.000191311    0.000091618    0.000051897
     31        1           0.000085142    0.000034469    0.000250556
     32        1           0.000024251   -0.000068283   -0.000061405
     33        1          -0.000069342    0.000039712   -0.000138122
     34        1          -0.000101021   -0.000010602    0.000025545
     35        1           0.000036369    0.000082616   -0.000007136
     36        1          -0.000009249    0.000008246   -0.000175623
     37        1          -0.000065249    0.000030758    0.000150191
     38        1          -0.000142813    0.000115112   -0.000046194
     39        1           0.000045251   -0.000034248    0.000020431
     40        1          -0.000065570   -0.000062757   -0.000004989
     41        1          -0.000006858    0.000091186    0.000033545
     42        1          -0.000088307    0.000059747    0.000003694
     43        1          -0.000116549   -0.000018963    0.000110071
     44        1          -0.000327788    0.000003052    0.000009079
     45        1          -0.000400232   -0.000072837    0.000767839
     46        1           0.000149039    0.000572473   -0.000572695
     47        1          -0.000384698    0.000404534   -0.000120847
     48        1           0.000038918   -0.000027798    0.000021947
     49        1           0.000032333    0.000063406   -0.000011938
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001546977 RMS     0.000319820

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001492218 RMS     0.000202555
 Search for a local minimum.
 Step number  23 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23
 DE= -6.06D-06 DEPred=-5.05D-05 R= 1.20D-01
 Trust test= 1.20D-01 RLast= 2.27D-01 DXMaxT set to 2.27D-01
     Eigenvalues ---    0.00090   0.00186   0.00295   0.00494   0.00669
     Eigenvalues ---    0.00893   0.00993   0.01144   0.01168   0.01281
     Eigenvalues ---    0.01401   0.01468   0.01572   0.01617   0.01627
     Eigenvalues ---    0.01721   0.01835   0.01958   0.02044   0.02097
     Eigenvalues ---    0.02149   0.02155   0.02155   0.02156   0.02157
     Eigenvalues ---    0.02176   0.02210   0.02267   0.02421   0.03081
     Eigenvalues ---    0.03463   0.03874   0.03957   0.04419   0.04473
     Eigenvalues ---    0.04785   0.04834   0.04954   0.05038   0.05312
     Eigenvalues ---    0.05495   0.05549   0.05762   0.05767   0.05994
     Eigenvalues ---    0.06049   0.06308   0.06412   0.06736   0.07992
     Eigenvalues ---    0.08114   0.08636   0.09549   0.10332   0.10514
     Eigenvalues ---    0.11651   0.12132   0.13550   0.14965   0.15331
     Eigenvalues ---    0.15528   0.15777   0.15924   0.15985   0.16000
     Eigenvalues ---    0.16002   0.16017   0.16107   0.17104   0.17529
     Eigenvalues ---    0.19721   0.20579   0.21477   0.22362   0.22624
     Eigenvalues ---    0.23080   0.23500   0.23621   0.24037   0.24445
     Eigenvalues ---    0.24612   0.24717   0.24953   0.25014   0.25041
     Eigenvalues ---    0.25106   0.25177   0.25318   0.26736   0.28172
     Eigenvalues ---    0.28685   0.29550   0.29988   0.31124   0.32033
     Eigenvalues ---    0.32780   0.33273   0.33668   0.33864   0.33899
     Eigenvalues ---    0.33914   0.33958   0.34076   0.34109   0.34219
     Eigenvalues ---    0.34231   0.34254   0.34258   0.34324   0.34759
     Eigenvalues ---    0.35133   0.35282   0.35337   0.35455   0.36250
     Eigenvalues ---    0.37774   0.38555   0.39605   0.40251   0.42084
     Eigenvalues ---    0.42526   0.42971   0.43122   0.44017   0.44535
     Eigenvalues ---    0.46456   0.46755   0.48058   0.48279   0.50708
     Eigenvalues ---    0.52208   0.53631   0.56615   0.57305   0.60834
     Eigenvalues ---    0.66584   0.73237   0.83346   0.91306   0.94157
     Eigenvalues ---    1.047571000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-1.66661628D-05.
 DIIS coeffs:      0.54638      0.46396     -0.03063      0.04653     -0.02624
 Iteration  1 RMS(Cart)=  0.01225849 RMS(Int)=  0.00005265
 Iteration  2 RMS(Cart)=  0.00009177 RMS(Int)=  0.00000201
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000201
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56013   0.00008  -0.00010   0.00012   0.00001   2.56014
    R2        2.55913  -0.00023  -0.00004  -0.00013  -0.00017   2.55896
    R3        2.71253  -0.00017   0.00002  -0.00008  -0.00006   2.71247
    R4        2.69319  -0.00027  -0.00015  -0.00014  -0.00029   2.69290
    R5        2.36566  -0.00032  -0.00006   0.00002  -0.00004   2.36562
    R6        3.68713   0.00001  -0.00076  -0.00019  -0.00095   3.68618
    R7        2.55744   0.00004  -0.00002   0.00020   0.00018   2.55762
    R8        1.84124  -0.00012   0.00001   0.00001   0.00002   1.84127
    R9        2.34175  -0.00020  -0.00006   0.00003  -0.00003   2.34172
   R10        3.95773   0.00012  -0.00076   0.00182   0.00107   3.95880
   R11        2.37543  -0.00043  -0.00017  -0.00015  -0.00033   2.37510
   R12        2.74089  -0.00040  -0.00008  -0.00030  -0.00037   2.74051
   R13        2.75740  -0.00020   0.00017  -0.00003   0.00014   2.75754
   R14        2.61617  -0.00080  -0.00018  -0.00066  -0.00084   2.61533
   R15        2.72882   0.00004   0.00000   0.00040   0.00040   2.72921
   R16        2.66179   0.00001   0.00002   0.00025   0.00027   2.66206
   R17        2.57489   0.00009   0.00024   0.00009   0.00033   2.57522
   R18        2.60662  -0.00149  -0.00001  -0.00089  -0.00090   2.60572
   R19        2.71755  -0.00070  -0.00024   0.00025   0.00001   2.71756
   R20        1.88562   0.00005   0.00034  -0.00008   0.00026   1.88588
   R21        2.93946  -0.00029  -0.00011  -0.00017  -0.00028   2.93918
   R22        2.14208  -0.00027  -0.00002  -0.00035  -0.00036   2.14172
   R23        2.90432  -0.00019  -0.00020   0.00012  -0.00008   2.90424
   R24        2.89238  -0.00023   0.00008  -0.00041  -0.00033   2.89204
   R25        2.14462  -0.00008   0.00005  -0.00015  -0.00009   2.14452
   R26        2.86325  -0.00011   0.00001   0.00001   0.00001   2.86327
   R27        2.11911  -0.00015   0.00001  -0.00017  -0.00015   2.11896
   R28        2.11519  -0.00010  -0.00008  -0.00003  -0.00011   2.11508
   R29        2.12826  -0.00008  -0.00003  -0.00002  -0.00004   2.12822
   R30        2.13498  -0.00017   0.00001  -0.00022  -0.00021   2.13477
   R31        2.12217  -0.00015  -0.00003  -0.00015  -0.00018   2.12199
   R32        2.12260  -0.00019  -0.00005  -0.00017  -0.00022   2.12239
   R33        2.82394  -0.00034  -0.00008  -0.00020  -0.00028   2.82366
   R34        2.60920  -0.00053  -0.00010  -0.00021  -0.00031   2.60889
   R35        2.10980  -0.00006  -0.00007   0.00002  -0.00006   2.10975
   R36        2.11003  -0.00008  -0.00006  -0.00006  -0.00012   2.10991
   R37        2.10903  -0.00009  -0.00012   0.00001  -0.00010   2.10893
   R38        2.61136  -0.00022  -0.00011  -0.00017  -0.00029   2.61108
   R39        2.10410  -0.00004  -0.00004   0.00006   0.00002   2.10411
   R40        2.83272   0.00017  -0.00011   0.00038   0.00026   2.83299
   R41        2.73962  -0.00029   0.00007  -0.00031  -0.00024   2.73938
   R42        2.80865   0.00000   0.00027  -0.00022   0.00004   2.80869
   R43        2.84166  -0.00027  -0.00016   0.00005  -0.00011   2.84154
   R44        2.13206   0.00073   0.00067   0.00068   0.00135   2.13341
   R45        2.13712  -0.00067  -0.00046  -0.00054  -0.00100   2.13613
   R46        2.66248   0.00064   0.00074   0.00031   0.00105   2.66353
   R47        2.64384  -0.00101  -0.00099  -0.00041  -0.00140   2.64244
   R48        2.65757  -0.00024  -0.00024  -0.00004  -0.00028   2.65729
   R49        2.62562  -0.00038   0.00013  -0.00035  -0.00023   2.62539
   R50        2.09078  -0.00056  -0.00081  -0.00037  -0.00118   2.08959
   R51        2.65166  -0.00023   0.00023  -0.00024  -0.00001   2.65165
   R52        2.07677  -0.00005  -0.00003   0.00001  -0.00002   2.07675
   R53        2.66109  -0.00001  -0.00005   0.00005   0.00000   2.66109
   R54        2.07714  -0.00002   0.00000   0.00003   0.00003   2.07717
    A1        1.98159   0.00001   0.00020  -0.00037  -0.00017   1.98142
    A2        1.94860   0.00002  -0.00026   0.00054   0.00029   1.94889
    A3        2.05554   0.00004   0.00025  -0.00008   0.00017   2.05571
    A4        2.12503   0.00017  -0.00015   0.00001  -0.00012   2.12491
    A5        2.10261  -0.00021  -0.00013   0.00008  -0.00005   2.10256
    A6        2.08334  -0.00008   0.00003  -0.00023  -0.00020   2.08314
    A7        2.09818   0.00003  -0.00011  -0.00020  -0.00031   2.09788
    A8        2.09476   0.00004   0.00002  -0.00003  -0.00001   2.09474
    A9        2.12076  -0.00067  -0.00289   0.00077  -0.00210   2.11865
   A10        2.07197   0.00057   0.00021   0.00146   0.00169   2.07366
   A11        2.04172   0.00010   0.00071  -0.00058   0.00014   2.04186
   A12        1.97619   0.00000   0.00001  -0.00044  -0.00043   1.97576
   A13        1.78722  -0.00006   0.00024   0.00000   0.00023   1.78745
   A14        1.88798  -0.00001  -0.00023  -0.00001  -0.00024   1.88775
   A15        1.98353   0.00002   0.00009  -0.00034  -0.00024   1.98328
   A16        1.89197   0.00000  -0.00010   0.00052   0.00042   1.89239
   A17        1.93400   0.00004  -0.00001   0.00025   0.00024   1.93424
   A18        1.94923   0.00000   0.00003  -0.00029  -0.00026   1.94897
   A19        1.96592   0.00001   0.00012   0.00012   0.00024   1.96616
   A20        1.86916   0.00004  -0.00003   0.00049   0.00045   1.86961
   A21        1.91797  -0.00005  -0.00013  -0.00040  -0.00053   1.91745
   A22        1.88129   0.00000   0.00006  -0.00002   0.00004   1.88133
   A23        1.87622   0.00001  -0.00005   0.00014   0.00009   1.87630
   A24        1.94123  -0.00005   0.00007  -0.00031  -0.00024   1.94099
   A25        1.90627  -0.00001  -0.00002  -0.00011  -0.00014   1.90613
   A26        1.90332  -0.00001   0.00000  -0.00009  -0.00009   1.90323
   A27        1.90836   0.00005   0.00005   0.00020   0.00025   1.90861
   A28        1.91768   0.00001  -0.00002   0.00005   0.00003   1.91771
   A29        1.88609   0.00001  -0.00008   0.00028   0.00020   1.88629
   A30        1.97799  -0.00016  -0.00003  -0.00071  -0.00074   1.97725
   A31        1.91364   0.00004  -0.00002  -0.00011  -0.00014   1.91351
   A32        1.90968   0.00010   0.00020   0.00064   0.00084   1.91052
   A33        1.87508   0.00005  -0.00002  -0.00003  -0.00006   1.87502
   A34        1.89163  -0.00002   0.00001   0.00004   0.00005   1.89169
   A35        1.89386  -0.00001  -0.00015   0.00020   0.00005   1.89391
   A36        1.93754  -0.00003   0.00006  -0.00048  -0.00042   1.93713
   A37        1.90929  -0.00002  -0.00012  -0.00007  -0.00019   1.90910
   A38        1.80864  -0.00002  -0.00005  -0.00003  -0.00008   1.80856
   A39        1.93866   0.00005   0.00013   0.00009   0.00023   1.93888
   A40        1.94797   0.00001   0.00005   0.00015   0.00020   1.94817
   A41        1.91748   0.00001  -0.00010   0.00032   0.00022   1.91770
   A42        2.09682  -0.00022  -0.00025  -0.00003  -0.00028   2.09654
   A43        2.10163   0.00018   0.00019   0.00003   0.00022   2.10184
   A44        2.08375   0.00004   0.00011   0.00004   0.00016   2.08391
   A45        2.07195  -0.00003   0.00008   0.00008   0.00017   2.07212
   A46        2.08490  -0.00003   0.00005  -0.00005   0.00000   2.08490
   A47        2.12560   0.00006  -0.00012  -0.00001  -0.00013   2.12547
   A48        1.93241  -0.00002   0.00002  -0.00010  -0.00007   1.93234
   A49        1.89815   0.00003   0.00001   0.00011   0.00013   1.89827
   A50        1.94185   0.00002  -0.00002   0.00006   0.00004   1.94189
   A51        1.89344   0.00000  -0.00002   0.00004   0.00002   1.89346
   A52        1.89842  -0.00001   0.00003  -0.00009  -0.00006   1.89836
   A53        1.89868  -0.00002  -0.00003  -0.00003  -0.00006   1.89863
   A54        2.15608  -0.00004  -0.00011   0.00012   0.00001   2.15609
   A55        2.03713   0.00012  -0.00006   0.00038   0.00032   2.03745
   A56        2.08995  -0.00008   0.00017  -0.00051  -0.00034   2.08961
   A57        2.20635  -0.00004  -0.00009  -0.00006  -0.00015   2.20620
   A58        1.94173   0.00006   0.00017   0.00007   0.00024   1.94198
   A59        2.13498  -0.00002  -0.00006  -0.00002  -0.00008   2.13490
   A60        2.10523  -0.00005  -0.00001   0.00001  -0.00001   2.10523
   A61        2.01810   0.00004   0.00012  -0.00017  -0.00005   2.01805
   A62        2.15980   0.00001  -0.00011   0.00016   0.00005   2.15986
   A63        2.09615  -0.00011   0.00015  -0.00032  -0.00016   2.09598
   A64        2.19726   0.00001  -0.00028   0.00023  -0.00005   2.19721
   A65        1.98977   0.00010   0.00012   0.00009   0.00021   1.98997
   A66        2.11004  -0.00050  -0.00084  -0.00027  -0.00111   2.10893
   A67        2.08450   0.00050   0.00063   0.00042   0.00105   2.08555
   A68        2.08696   0.00001   0.00027  -0.00005   0.00021   2.08718
   A69        2.01282  -0.00067  -0.00187  -0.00098  -0.00285   2.00997
   A70        1.86681   0.00049   0.00256   0.00119   0.00375   1.87056
   A71        1.89456  -0.00005  -0.00127  -0.00019  -0.00146   1.89310
   A72        1.90165   0.00032   0.00081   0.00133   0.00213   1.90378
   A73        1.88993   0.00000  -0.00010  -0.00119  -0.00130   1.88863
   A74        1.89533  -0.00006  -0.00005  -0.00009  -0.00014   1.89519
   A75        2.12010  -0.00001  -0.00024  -0.00017  -0.00041   2.11969
   A76        2.08694   0.00000   0.00009   0.00026   0.00035   2.08729
   A77        2.07589   0.00001   0.00022  -0.00007   0.00015   2.07604
   A78        2.10328   0.00027  -0.00024   0.00038   0.00014   2.10343
   A79        2.07271  -0.00021   0.00034  -0.00039  -0.00005   2.07266
   A80        2.10719  -0.00006  -0.00010   0.00001  -0.00010   2.10709
   A81        2.11706   0.00009  -0.00004   0.00006   0.00002   2.11709
   A82        2.06775   0.00003   0.00054   0.00014   0.00068   2.06843
   A83        2.09837  -0.00012  -0.00051  -0.00020  -0.00071   2.09766
   A84        2.07735  -0.00014  -0.00022  -0.00008  -0.00030   2.07705
   A85        2.10041   0.00005   0.00018  -0.00005   0.00014   2.10055
   A86        2.10542   0.00009   0.00004   0.00012   0.00016   2.10558
   A87        2.08350   0.00008  -0.00001   0.00011   0.00010   2.08360
   A88        2.11028  -0.00003  -0.00003   0.00002  -0.00001   2.11027
   A89        2.08941  -0.00005   0.00004  -0.00013  -0.00009   2.08932
   A90        2.08606   0.00005  -0.00005   0.00013   0.00007   2.08614
   A91        2.09175  -0.00006  -0.00009  -0.00010  -0.00018   2.09156
   A92        2.10538   0.00001   0.00014  -0.00003   0.00011   2.10549
    D1       -0.91759  -0.00003   0.00050  -0.00139  -0.00089  -0.91848
    D2       -3.06035  -0.00002   0.00023  -0.00074  -0.00051  -3.06086
    D3        1.17963  -0.00004   0.00023  -0.00102  -0.00079   1.17883
    D4        1.01704   0.00004  -0.00016   0.00142   0.00126   1.01830
    D5       -1.12852   0.00002  -0.00029   0.00167   0.00138  -1.12714
    D6        3.11038   0.00002  -0.00010   0.00135   0.00125   3.11162
    D7       -0.03712  -0.00007  -0.00090  -0.00424  -0.00514  -0.04226
    D8        3.12075  -0.00008  -0.00139  -0.00425  -0.00564   3.11510
    D9        0.77727  -0.00001  -0.00071   0.00104   0.00033   0.77760
   D10        2.80704  -0.00008  -0.00034   0.00050   0.00016   2.80720
   D11       -1.31768   0.00000  -0.00036   0.00098   0.00061  -1.31706
   D12       -2.36234  -0.00004  -0.00160  -0.00365  -0.00525  -2.36759
   D13       -0.33257  -0.00011  -0.00122  -0.00420  -0.00542  -0.33799
   D14        1.82590  -0.00004  -0.00125  -0.00372  -0.00497   1.82093
   D15       -0.71951  -0.00001   0.00052  -0.00072  -0.00020  -0.71971
   D16        1.44873  -0.00007   0.00047  -0.00138  -0.00091   1.44782
   D17       -2.77537  -0.00002   0.00045  -0.00083  -0.00038  -2.77575
   D18        2.42012   0.00003   0.00140   0.00391   0.00531   2.42543
   D19       -1.69482  -0.00003   0.00135   0.00325   0.00459  -1.69023
   D20        0.36427   0.00001   0.00132   0.00380   0.00512   0.36939
   D21        3.05681  -0.00008   0.00013   0.00225   0.00239   3.05919
   D22       -0.13234   0.00003   0.00139   0.00336   0.00476  -0.12758
   D23       -0.08275  -0.00012  -0.00078  -0.00256  -0.00334  -0.08609
   D24        3.01129   0.00000   0.00049  -0.00146  -0.00097   3.01032
   D25       -0.65534   0.00001   0.00061  -0.00076  -0.00015  -0.65549
   D26       -2.75020   0.00003   0.00067  -0.00017   0.00050  -2.74970
   D27        1.45783  -0.00005   0.00075  -0.00073   0.00002   1.45786
   D28        2.61226   0.00008   0.00106   0.00337   0.00443   2.61668
   D29        0.51740   0.00009   0.00112   0.00396   0.00508   0.52248
   D30       -1.55775   0.00002   0.00120   0.00340   0.00460  -1.55315
   D31        0.19696   0.00004  -0.00041   0.00005  -0.00035   0.19660
   D32       -2.98518   0.00005   0.00005   0.00082   0.00087  -2.98431
   D33       -3.07039  -0.00003  -0.00087  -0.00408  -0.00495  -3.07533
   D34        0.03066  -0.00002  -0.00041  -0.00332  -0.00373   0.02693
   D35        3.00506  -0.00005  -0.00015  -0.00055  -0.00069   3.00436
   D36       -0.14359  -0.00006  -0.00039  -0.00143  -0.00182  -0.14540
   D37       -0.00970   0.00003   0.00030   0.00362   0.00393  -0.00577
   D38        3.12484   0.00002   0.00006   0.00274   0.00280   3.12764
   D39       -0.13401   0.00011  -0.00290   0.00467   0.00177  -0.13224
   D40        3.07025  -0.00011  -0.00411   0.00284  -0.00128   3.06898
   D41       -2.93529   0.00011   0.00344  -0.00081   0.00263  -2.93266
   D42        0.26897  -0.00011   0.00222  -0.00264  -0.00041   0.26856
   D43       -1.47606   0.00010  -0.00834  -0.00745  -0.01579  -1.49185
   D44        2.68939  -0.00024  -0.01005  -0.00940  -0.01945   2.66995
   D45        0.64737  -0.00040  -0.01070  -0.00983  -0.02052   0.62685
   D46        1.33083   0.00020  -0.01465  -0.00169  -0.01634   1.31449
   D47       -0.78690  -0.00014  -0.01636  -0.00363  -0.02000  -0.80690
   D48       -2.82892  -0.00030  -0.01701  -0.00406  -0.02108  -2.85000
   D49        2.85238   0.00001   0.00045   0.00205   0.00250   2.85488
   D50       -1.31412  -0.00001   0.00039   0.00144   0.00182  -1.31230
   D51        0.72907   0.00000   0.00020   0.00167   0.00188   0.73094
   D52        0.71459   0.00004   0.00023   0.00277   0.00300   0.71760
   D53        2.83128   0.00002   0.00017   0.00216   0.00233   2.83360
   D54       -1.40872   0.00003  -0.00001   0.00239   0.00238  -1.40634
   D55       -1.42082  -0.00001   0.00030   0.00214   0.00245  -1.41838
   D56        0.69586  -0.00003   0.00024   0.00153   0.00177   0.69763
   D57        2.73904  -0.00003   0.00006   0.00177   0.00183   2.74087
   D58        0.78260  -0.00001  -0.00029   0.00063   0.00034   0.78295
   D59       -1.32532  -0.00003  -0.00038   0.00065   0.00027  -1.32505
   D60        2.90021  -0.00003  -0.00026   0.00043   0.00017   2.90037
   D61       -1.41230   0.00002  -0.00037   0.00099   0.00061  -1.41168
   D62        2.76296  -0.00001  -0.00046   0.00101   0.00055   2.76351
   D63        0.70531   0.00000  -0.00035   0.00079   0.00044   0.70575
   D64        2.83117   0.00003  -0.00027   0.00105   0.00077   2.83194
   D65        0.72324   0.00001  -0.00036   0.00107   0.00070   0.72394
   D66       -1.33441   0.00001  -0.00025   0.00084   0.00060  -1.33382
   D67        0.97674   0.00004  -0.00031   0.00349   0.00319   0.97993
   D68        3.05556   0.00005  -0.00030   0.00355   0.00325   3.05881
   D69       -1.13662   0.00005  -0.00035   0.00363   0.00328  -1.13334
   D70       -3.12108   0.00001  -0.00027   0.00289   0.00262  -3.11846
   D71       -1.04226   0.00002  -0.00027   0.00295   0.00268  -1.03958
   D72        1.04874   0.00002  -0.00032   0.00303   0.00271   1.05145
   D73       -1.07819  -0.00002  -0.00030   0.00273   0.00243  -1.07575
   D74        1.00063  -0.00001  -0.00029   0.00279   0.00250   1.00313
   D75        3.09163  -0.00001  -0.00034   0.00287   0.00253   3.09416
   D76       -0.94185  -0.00002   0.00007  -0.00100  -0.00093  -0.94278
   D77        1.18669  -0.00004   0.00006  -0.00135  -0.00130   1.18539
   D78       -2.95010   0.00001   0.00006  -0.00077  -0.00070  -2.95080
   D79        1.16485  -0.00004   0.00012  -0.00121  -0.00109   1.16376
   D80       -2.98980  -0.00006   0.00010  -0.00156  -0.00146  -2.99126
   D81       -0.84340   0.00000   0.00011  -0.00097  -0.00087  -0.84427
   D82       -3.05104   0.00001   0.00004  -0.00072  -0.00068  -3.05172
   D83       -0.92251  -0.00001   0.00002  -0.00107  -0.00105  -0.92356
   D84        1.22390   0.00005   0.00003  -0.00048  -0.00046   1.22344
   D85       -2.96391   0.00008   0.00070  -0.00007   0.00063  -2.96328
   D86        0.21922   0.00007   0.00022  -0.00085  -0.00062   0.21859
   D87        0.22537  -0.00003  -0.00056  -0.00118  -0.00174   0.22363
   D88       -2.87469  -0.00003  -0.00103  -0.00196  -0.00299  -2.87768
   D89        3.13932  -0.00001  -0.00020  -0.00044  -0.00065   3.13867
   D90       -0.02022   0.00000   0.00035  -0.00043  -0.00009  -0.02031
   D91       -0.04411  -0.00001   0.00028   0.00034   0.00062  -0.04349
   D92        3.07954   0.00001   0.00082   0.00035   0.00118   3.08071
   D93       -0.02237  -0.00001  -0.00012   0.00002  -0.00011  -0.02248
   D94        3.10862  -0.00001  -0.00021  -0.00024  -0.00044   3.10817
   D95        3.12647   0.00000   0.00012   0.00092   0.00104   3.12752
   D96       -0.02572  -0.00001   0.00004   0.00067   0.00071  -0.02501
   D97       -0.02013   0.00006   0.00167   0.00354   0.00521  -0.01492
   D98        3.11634   0.00002   0.00030   0.00372   0.00403   3.12037
   D99        3.13696   0.00005   0.00120   0.00353   0.00473  -3.14150
   D100      -0.00975   0.00001  -0.00017   0.00372   0.00355  -0.00620
   D101      -3.11655  -0.00005  -0.00141  -0.00329  -0.00470  -3.12125
   D102       0.03051  -0.00001   0.00005  -0.00349  -0.00344   0.02707
   D103       0.03654  -0.00004  -0.00132  -0.00302  -0.00433   0.03221
   D104      -3.09959   0.00000   0.00014  -0.00322  -0.00307  -3.10266
   D105      -0.20209  -0.00009   0.00158  -0.00003   0.00155  -0.20055
   D106       2.87775   0.00009   0.00272   0.00175   0.00447   2.88223
   D107       2.92852  -0.00009   0.00149  -0.00029   0.00120   2.92972
   D108      -0.27481   0.00009   0.00264   0.00149   0.00412  -0.27069
   D109      -1.85137  -0.00027   0.03902  -0.01397   0.02505  -1.82632
   D110       1.31494  -0.00036   0.03480  -0.01457   0.02023   1.33517
   D111       0.24741   0.00015   0.04168  -0.01210   0.02957   0.27698
   D112      -2.86947   0.00006   0.03745  -0.01270   0.02475  -2.84472
   D113       2.30588   0.00026   0.04200  -0.01215   0.02986   2.33574
   D114      -0.81099   0.00017   0.03778  -0.01275   0.02504  -0.78596
   D115       0.02500  -0.00008  -0.00332  -0.00005  -0.00337   0.02162
   D116      -3.11369  -0.00001  -0.00172  -0.00002  -0.00173  -3.11543
   D117      -3.14116   0.00001   0.00087   0.00055   0.00142  -3.13974
   D118       0.00334   0.00008   0.00248   0.00058   0.00306   0.00640
   D119       3.11455   0.00006   0.00242   0.00048   0.00290   3.11745
   D120      -0.02899  -0.00001  -0.00027   0.00080   0.00054  -0.02845
   D121      -0.00296  -0.00002  -0.00169  -0.00010  -0.00179  -0.00475
   D122       3.13669  -0.00009  -0.00438   0.00022  -0.00416   3.13253
   D123      -3.14098   0.00000   0.00001  -0.00057  -0.00057  -3.14154
   D124       0.00267   0.00003   0.00032   0.00009   0.00041   0.00309
   D125      -0.00224  -0.00007  -0.00157  -0.00061  -0.00218  -0.00442
   D126       3.14141  -0.00004  -0.00125   0.00005  -0.00120   3.14021
   D127       0.00147  -0.00004   0.00002  -0.00034  -0.00032   0.00115
   D128      -3.13897  -0.00006  -0.00113  -0.00019  -0.00132  -3.14029
   D129      -3.13814   0.00003   0.00274  -0.00067   0.00207  -3.13607
   D130       0.00460   0.00001   0.00160  -0.00052   0.00108   0.00568
   D131       3.14105   0.00006   0.00059   0.00071   0.00130  -3.14083
   D132       0.00072   0.00001  -0.00014   0.00016   0.00001   0.00073
   D133      -0.00261   0.00003   0.00028   0.00005   0.00032  -0.00228
   D134       3.14024  -0.00003  -0.00046  -0.00051  -0.00097   3.13928
   D135      -3.14066  -0.00001   0.00018  -0.00024  -0.00006  -3.14072
   D136      -0.00033   0.00004   0.00092   0.00031   0.00123   0.00090
   D137      -0.00021   0.00001   0.00131  -0.00039   0.00092   0.00072
   D138       3.14013   0.00006   0.00205   0.00017   0.00222  -3.14084
         Item               Value     Threshold  Converged?
 Maximum Force            0.001492     0.000450     NO 
 RMS     Force            0.000203     0.000300     YES
 Maximum Displacement     0.064180     0.001800     NO 
 RMS     Displacement     0.012271     0.001200     NO 
 Predicted change in Energy=-2.354328D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.125033    1.327808    1.538246
      2          9           0       -7.238044   -0.082893   -2.867455
      3          8           0        5.296072   -2.085678   -0.152963
      4          8           0        4.100672    2.306362    0.363709
      5          8           0        1.492964    2.979081    0.825076
      6          8           0       -0.935347    2.101200    1.258528
      7          8           0       -1.810202   -2.028894    0.807641
      8          7           0        4.597474    0.207568   -0.391034
      9          7           0        2.010950   -0.660939    0.478780
     10          7           0       -2.683752   -0.088031    1.660565
     11          6           0        4.240888   -1.190731   -0.535020
     12          6           0        5.911403    0.627000   -0.867492
     13          6           0        6.998757   -0.398356   -0.509397
     14          6           0        3.073568   -1.635156    0.391777
     15          6           0        6.536200   -1.811778   -0.799295
     16          6           0        3.729583    1.126049    0.173353
     17          6           0        2.331450    0.710684    0.497986
     18          6           0        5.932176    0.902674   -2.372718
     19          6           0        0.727228   -1.064213    0.694436
     20          6           0        1.342427    1.635252    0.768112
     21          6           0       -0.314879   -0.192269    0.945207
     22          6           0       -0.080559    1.236329    1.019962
     23          6           0       -1.652076   -0.819526    1.111119
     24          6           0       -4.014057   -0.625473    1.757978
     25          6           0       -4.865803   -0.450286    0.531238
     26          6           0       -5.893860    0.512637    0.481148
     27          6           0       -4.654398   -1.273046   -0.579467
     28          6           0       -6.701728    0.642334   -0.662472
     29          6           0       -5.439111   -1.161060   -1.720446
     30          6           0       -6.466951   -0.199320   -1.760401
     31          1           0        3.988592   -1.385935   -1.622550
     32          1           0        6.163807    1.599000   -0.338950
     33          1           0        7.249392   -0.305344    0.579571
     34          1           0        7.922762   -0.171877   -1.099013
     35          1           0        2.667469   -2.602597   -0.017467
     36          1           0        3.491599   -1.829354    1.423132
     37          1           0        6.426551   -1.982519   -1.903717
     38          1           0        7.236058   -2.574001   -0.362705
     39          1           0        5.162844    1.664398   -2.645340
     40          1           0        6.937827    1.299779   -2.651252
     41          1           0        5.738838   -0.028085   -2.957317
     42          1           0        0.532742   -2.159781    0.653522
     43          1           0        2.420381    3.243353    0.685694
     44          1           0       -2.590171    0.903564    1.723134
     45          1           0       -4.516144   -0.116359    2.631616
     46          1           0       -3.938136   -1.731166    1.980368
     47          1           0       -3.840309   -2.020078   -0.535661
     48          1           0       -7.502438    1.394384   -0.694379
     49          1           0       -5.268079   -1.812010   -2.589486
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.758054   0.000000
     3  O   12.039672  12.980127   0.000000
     4  O   10.339349  12.029773   4.581042   0.000000
     5  O    7.827464   9.961977   6.408742   2.732316   0.000000
     6  O    5.254447   7.843341   7.638903   5.119011   2.618254
     7  O    5.515342   6.837743   7.171131   7.343701   5.999252
     8  N   10.952133  12.095310   2.409086   2.285035   4.335688
     9  N    8.442263   9.852681   3.636070   3.631123   3.692964
    10  N    3.723167   6.422193   8.423602   7.310497   5.248826
    11  C   10.867097  11.765775   1.435378   3.613452   5.175740
    12  C   12.294490  13.319601   2.871899   2.759504   5.283907
    13  C   13.394265  14.434211   2.423476   4.059151   6.595578
    14  C    9.731793  10.925267   2.332217   4.073241   4.896656
    15  C   13.252469  14.035532   1.425021   4.923764   7.143189
    16  C    9.950733  11.445388   3.588254   1.251831   2.976732
    17  C    8.542546  10.175028   4.127028   2.386286   2.440425
    18  C   12.682770  13.216308   3.776531   3.579495   5.851833
    19  C    7.306658   8.780411   4.757711   4.780196   4.117238
    20  C    7.513361   9.475963   5.506815   2.867376   1.353434
    21  C    6.034916   7.904339   6.022769   5.106700   3.652423
    22  C    6.067343   8.251179   6.428036   4.365585   2.356086
    23  C    4.980042   6.897444   7.174803   6.589681   4.939890
    24  C    2.884407   5.664197   9.615737   8.740049   6.647586
    25  C    2.400280   4.160964  10.315346   9.382156   7.230548
    26  C    1.354769   3.657134  11.505126  10.154896   7.795307
    27  C    3.662228   3.650559   9.992704   9.505419   7.605484
    28  C    2.376050   2.382339  12.314579  10.977881   8.650212
    29  C    4.157407   2.390447  10.888346  10.362151   8.466057
    30  C    3.651041   1.354145  12.021270  11.066388   8.952496
    31  H   10.938027  11.370359   2.087781   4.194144   5.592173
    32  H   12.434348  13.741606   3.790040   2.291423   5.007630
    33  H   13.507830  14.893532   2.742564   4.096589   6.632057
    34  H   14.371664  15.263858   3.384841   4.784308   7.414375
    35  H    9.755840  10.610868   2.682372   5.128084   5.765802
    36  H   10.122279  11.686938   2.409543   4.312481   5.241494
    37  H   13.429357  13.829625   2.086568   5.380096   7.510264
    38  H   14.048361  14.898960   2.011466   5.846047   8.076550
    39  H   12.042917  12.525350   4.504749   3.254951   5.219214
    40  H   13.718271  14.244783   4.516429   4.260592   6.674686
    41  H   12.759309  12.977309   3.506300   4.377494   6.432495
    42  H    7.567825   8.780425   4.831689   5.723683   5.230618
    43  H    8.798878  10.815450   6.113225   1.950642   0.974356
    44  H    3.565026   6.606764   8.639916   6.970169   4.667577
    45  H    2.422726   6.135931  10.388055   9.233769   6.996765
    46  H    3.786200   6.091600   9.484059   9.139893   7.281345
    47  H    4.552955   4.553522   9.144628   9.087691   7.435523
    48  H    2.624174   2.640930  13.274254  11.686891   9.259442
    49  H    5.256519   2.635883  10.844945  10.651565   8.962449
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.245745   0.000000
     8  N    6.076102   6.891800   0.000000
     9  N    4.113160   4.071935   2.863737   0.000000
    10  N    2.830421   2.292928   7.570515   4.874943   0.000000
    11  C    6.391169   6.254674   1.450216   2.506211   7.347597
    12  C    7.319236   8.335648   1.459227   4.322588   8.987716
    13  C    8.504313   9.054888   2.479377   5.091528   9.927538
    14  C    5.548244   4.917233   2.516092   1.444238   6.095093
    15  C    8.681593   8.502459   2.828974   4.841053   9.696894
    16  C    4.887749   6.406653   1.383971   2.498061   6.694524
    17  C    3.630967   4.975385   2.485628   1.408701   5.209779
    18  C    7.860361   8.868663   2.488307   5.094304   9.564679
    19  C    3.619695   2.716979   4.215979   1.362747   3.677108
    20  C    2.376104   4.833901   3.738614   2.408969   4.469485
    21  C    2.396487   2.372363   5.106528   2.417993   2.476724
    22  C    1.239184   3.701139   4.993321   2.875225   2.990137
    23  C    3.010991   1.256851   6.509091   3.720586   1.378888
    24  C    4.142783   2.780235   8.914633   6.159409   1.438069
    25  C    4.742101   3.450377   9.530844   6.880180   2.483537
    26  C    5.264476   4.821021  10.531945   7.991453   3.472264
    27  C    5.347439   3.253433   9.371492   6.776535   3.210210
    28  C    6.250574   5.764002  11.310821   8.883228   4.698304
    29  C    6.308765   4.507032  10.216336   7.783966   4.491617
    30  C    6.708574   5.623833  11.156265   8.780766   5.101763
    31  H    6.686247   6.320224   2.103954   2.975277   7.548746
    32  H    7.293979   8.835220   2.095756   4.798148   9.226237
    33  H    8.558177   9.224906   2.870160   5.251464   9.994155
    34  H    9.444098  10.090314   3.420929   6.138252  10.959948
    35  H    6.060871   4.589060   3.429505   2.108866   6.146088
    36  H    5.922347   5.341137   2.943333   2.109339   6.420557
    37  H    8.993003   8.671661   3.229584   5.188487   9.964478
    38  H    9.552892   9.137924   3.834064   5.627579  10.424793
    39  H    7.253890   8.613179   2.742971   5.010165   9.120356
    40  H    8.826977   9.978577   3.432019   6.157566  10.634498
    41  H    8.176305   8.669842   2.818520   5.109248   9.605647
    42  H    4.547227   2.351653   4.818453   2.112383   3.956276
    43  H    3.590761   6.760865   3.887810   3.931151   6.172574
    44  H    2.094907   3.169509   7.524385   5.016613   0.997964
    45  H    4.430016   3.782433   9.607257   6.894507   2.073982
    46  H    4.921872   2.447863   9.068566   6.228305   2.091804
    47  H    5.351902   2.434311   8.728087   6.092092   3.145447
    48  H    6.887679   6.810026  12.161761   9.803327   5.564444
    49  H    6.992352   4.852259  10.307329   7.982699   5.264387
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491045   0.000000
    13  C    2.869556   1.536855   0.000000
    14  C    1.555347   3.841408   4.212944   0.000000
    15  C    2.392488   2.518463   1.515177   3.666016   0.000000
    16  C    2.476024   2.468349   3.671166   2.846457   4.177795
    17  C    2.885903   3.832440   4.901891   2.462719   5.072048
    18  C    3.258824   1.530403   2.510426   4.717484   3.195113
    19  C    3.724698   5.672344   6.420642   2.433699   6.044357
    20  C    4.252694   4.956542   6.145051   3.719414   6.427601
    21  C    4.893160   6.536335   7.459733   3.724215   7.252819
    22  C    5.194564   6.311686   7.424813   4.311445   7.508806
    23  C    6.129812   7.950695   8.811377   4.849166   8.466529
    24  C    8.586121  10.342946  11.246094   7.288373  10.920389
    25  C    9.198750  10.920859  11.910223   8.028511  11.559830
    26  C   10.327012  11.882598  12.962664   9.221484  12.710187
    27  C    8.895778  10.739147  11.686146   7.797172  11.205715
    28  C   11.095820  12.614806  13.740806  10.092314  13.464179
    29  C    9.752359  11.522103  12.519940   8.783618  12.028301
    30  C   10.823229  12.437996  13.525159   9.885090  13.137949
    31  H    1.133349   2.884306   3.357903   2.226408   2.710978
    32  H    3.393915   1.134834   2.171548   4.532472   3.461791
    33  H    3.328261   2.180245   1.121303   4.386476   2.163159
    34  H    3.861651   2.176551   1.119253   5.279993   2.168331
    35  H    2.176436   4.655744   4.884745   1.126206   4.025387
    36  H    2.191718   4.139575   4.252361   1.129670   3.769494
    37  H    2.697662   2.854597   2.186577   4.078290   1.122908
    38  H    3.303659   3.500846   2.193458   4.333243   1.123118
    39  H    3.668135   2.190269   3.491100   4.947344   4.168667
    40  H    4.237282   2.165174   2.734030   5.727684   3.643190
    41  H    3.076219   2.196881   2.777915   4.571956   2.911083
    42  H    4.012734   6.245768   6.801789   2.607592   6.186541
    43  H    4.946260   4.630866   5.970914   4.930810   6.685769
    44  H    7.493244   8.891827   9.931099   6.347877   9.850197
    45  H    9.373765  11.024068  11.938945   8.057751  11.696149
    46  H    8.574129  10.520678  11.295616   7.190051  10.837193
    47  H    8.123642  10.110045  10.959745   6.986415  10.381948
    48  H   12.025553  13.436889  14.612761  11.054852  14.400481
    49  H    9.748193  11.571294  12.521998   8.860151  11.939254
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494218   0.000000
    18  C    3.373987   4.609016   0.000000
    19  C    3.752720   2.400496   6.353547   0.000000
    20  C    2.512277   1.380565   5.609570   2.769658   0.000000
    21  C    4.323354   2.831677   7.157739   1.381723   2.473431
    22  C    3.904624   2.523203   6.911916   2.459874   1.499152
    23  C    5.798872   4.311143   8.521970   2.427876   3.887240
    24  C    8.095852   6.605933  10.877749   4.878872   5.897680
    25  C    8.746061   7.290365  11.263206   5.628991   6.553450
    26  C    9.647884   8.227712  12.171762   6.809607   7.328469
    27  C    8.752915   7.341537  10.955594   5.534288   6.799712
    28  C   10.475916   9.107669  12.751793   7.742279   8.230485
    29  C    9.637546   8.294968  11.575431   6.623048   7.746066
    30  C   10.462567   9.129091  12.463053   7.650521   8.411030
    31  H    3.098777   3.411540   3.094835   4.013530   4.673866
    32  H    2.532111   4.022005   2.162113   6.141415   4.946980
    33  H    3.821382   5.022461   3.451141   6.567168   6.220425
    34  H    4.570151   5.881504   2.596039   7.469166   7.074792
    35  H    3.881662   3.369931   5.337831   2.576425   4.509128
    36  H    3.217606   2.941706   5.275307   2.959423   4.129344
    37  H    4.609886   5.458147   2.964575   6.330558   6.787875
    38  H    5.125729   5.965326   4.222265   6.764752   7.330173
    39  H    3.207661   4.336687   1.116431   6.186607   5.123289
    40  H    4.278014   5.611010   1.116516   7.440001   6.566056
    41  H    3.894898   4.908685   1.115996   6.286899   5.997828
    42  H    4.609450   3.391034   6.905841   1.113449   3.882138
    43  H    2.541550   2.541172   5.212040   4.628387   1.937722
    44  H    6.510807   5.075485   9.455496   3.991930   4.112513
    45  H    8.693598   7.219829  11.629668   5.669572   6.392468
    46  H    8.379910   6.889688  11.104482   4.885087   6.378611
    47  H    8.228249   6.827599  10.364300   4.825890   6.474721
    48  H   11.268684   9.929478  13.547968   8.700627   8.968196
    49  H    9.860192   8.581918  11.526587   6.876558   8.176544
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449617   0.000000
    23  C    1.486295   2.589308   0.000000
    24  C    3.812109   4.413998   2.456631   0.000000
    25  C    4.576992   5.097263   3.286434   1.503680   0.000000
    26  C    5.642453   5.882901   4.490463   2.541506   1.409479
    27  C    4.724842   5.456660   3.475299   2.508593   1.398317
    28  C    6.638752   6.857353   5.548121   3.832687   2.447321
    29  C    5.856792   6.478533   4.740891   3.796982   2.429807
    30  C    6.720741   7.111787   5.640329   4.310138   2.806825
    31  H    5.151512   5.515173   6.293719   8.720588   9.160489
    32  H    6.843324   6.400804   8.309031  10.627055  11.252072
    33  H    7.573947   7.503258   8.932136  11.329448  12.116159
    34  H    8.487520   8.397991   9.847927  12.282337  12.895063
    35  H    3.953583   4.833764   4.807444   7.190550   7.853898
    36  H    4.171059   4.724539   5.251142   7.608963   8.517246
    37  H    7.534470   7.826325   8.700920  11.147012  11.653069
    38  H    8.024956   8.364405   9.178739  11.612886  12.319267
    39  H    6.807693   6.411783   8.168476  10.433035  10.730159
    40  H    8.231796   7.920832   9.614224  11.962092  12.349763
    41  H    7.204453   7.161207   8.473734  10.849417  11.171692
    42  H    2.162093   3.470444   2.603672   4.924155   5.664064
    43  H    4.399147   3.224063   5.768265   7.584168   8.170393
    44  H    2.642532   2.627420   2.055146   2.089645   2.903796
    45  H    4.527733   4.909339   3.318018   1.128952   2.155310
    46  H    4.070350   4.960777   2.610125   1.130389   2.145040
    47  H    4.238220   5.211514   2.990247   2.689962   2.157350
    48  H    7.541002   7.618939   6.510604   4.718335   3.443369
    49  H    6.296968   7.016470   5.268300   4.677701   3.428561
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418643   0.000000
    28  C    1.406179   2.804840   0.000000
    29  C    2.802691   1.389298   2.442487   0.000000
    30  C    2.420714   2.415127   1.403192   1.408190   0.000000
    31  H   10.280709   8.706436  10.923303   9.430892  10.523566
    32  H   12.134253  11.195537  12.905110  12.006422  12.837077
    33  H   13.169049  11.999168  14.038323  12.923639  13.914912
    34  H   13.923524  12.635959  14.653642  13.412841  14.404932
    35  H    9.124125   7.462793   9.936169   8.408020   9.604748
    36  H    9.719007   8.406970  10.694059   9.491379  10.581333
    37  H   12.794761  11.182326  13.445529  11.895474  13.017018
    38  H   13.514221  11.963378  14.307219  12.825746  13.977307
    39  H   11.547821  10.453451  12.072466  11.010908  11.811380
    40  H   13.231920  12.053688  13.799453  12.653486  13.517729
    41  H   12.142285  10.734219  12.668207  11.303098  12.265530
    42  H    6.962237   5.404904   7.869005   6.503552   7.659382
    43  H    8.753585   8.488286   9.581008   9.325234   9.839718
    44  H    3.551016   3.781618   4.760699   4.923147   5.327362
    45  H    2.630257   3.415860   4.025346   4.569871   4.806490
    46  H    3.332742   2.697344   4.500616   4.034101   4.768103
    47  H    3.415497   1.105766   3.910529   2.167440   3.422631
    48  H    2.178730   3.903808   1.098970   3.440993   2.179112
    49  H    3.901843   2.169622   3.434026   1.099189   2.173810
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.910118   0.000000
    33  H    4.080421   2.376699   0.000000
    34  H    4.150389   2.609142   1.813529   0.000000
    35  H    2.408718   5.475505   5.160218   5.890353   0.000000
    36  H    3.117659   4.690334   4.141885   5.361310   1.830962
    37  H    2.525592   3.917244   3.107523   2.482865   4.251251
    38  H    3.680318   4.308621   2.456597   2.604594   4.581704
    39  H    3.424836   2.515082   4.316667   3.657893   5.598201
    40  H    4.119378   2.456700   3.621010   2.354850   6.356203
    41  H    2.586257   3.111888   3.855934   2.871149   4.970326
    42  H    4.209778   6.842684   6.968342   7.850830   2.281090
    43  H    5.405329   4.215096   5.993651   6.717527   5.893269
    44  H    7.727582   9.020419   9.979288  10.938138   6.554818
    45  H    9.593763  11.217312  11.944641  12.986418   8.050050
    46  H    8.713967  10.886620  11.364681  12.352930   6.955915
    47  H    7.929385  10.640430  11.276769  11.920699   6.554313
    48  H   11.858982  13.672398  14.903976  15.509794  10.948108
    49  H    9.316784  12.140343  13.000002  13.375718   8.379333
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.439068   0.000000
    38  H    4.214817   1.838441   0.000000
    39  H    5.617100   3.930262   5.241436   0.000000
    40  H    6.186158   3.404951   4.509164   1.812055   0.000000
    41  H    5.242422   2.324400   3.931331   1.814827   1.815068
    42  H    3.075112   6.427120   6.792550   6.851618   7.994698
    43  H    5.236762   7.075605   7.624401   4.594561   5.943063
    44  H    6.674337  10.138284  10.630097   8.931499  10.491662
    45  H    8.277604  11.991429  12.374175  11.166923  12.692816
    46  H    7.451249  11.071406  11.448274  10.758943  12.203487
    47  H    7.591450  10.357673  11.091557   9.954038  11.474553
    48  H   11.650974  14.383418  15.267002  12.817509  14.572561
    49  H    9.635007  11.715960  12.723703  10.995121  12.596475
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.684738   0.000000
    43  H    5.914896   5.723467   0.000000
    44  H    9.599322   4.503414   5.626414   0.000000
    45  H   11.679410   5.794798   7.949192   2.361134   0.000000
    46  H   10.996593   4.683266   8.176354   2.970687   1.834617
    47  H   10.079311   4.534010   8.269925   3.900344   3.756667
    48  H   13.508357   8.888928  10.187523   5.496875   4.718320
    49  H   11.156609   6.654890   9.767084   5.757102   5.540807
                   46         47         48         49
    46  H    0.000000
    47  H    2.534451   0.000000
    48  H    5.443122   5.009485   0.000000
    49  H    4.760131   2.509983   4.343358   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.230761    1.765809   -0.618170
      2          9           0        7.242745   -1.538159    2.652725
      3          8           0       -5.239329   -1.883296   -0.891624
      4          8           0       -4.013202    2.232486    0.703026
      5          8           0       -1.393184    3.005906    0.649432
      6          8           0        1.039841    2.394341   -0.099987
      7          8           0        1.886073   -1.487652   -1.596773
      8          7           0       -4.535582    0.029759    0.392376
      9          7           0       -1.934994   -0.373857   -0.736794
     10          7           0        2.786495    0.615236   -1.439864
     11          6           0       -4.188515   -1.281374   -0.121044
     12          6           0       -5.857495    0.199497    0.986581
     13          6           0       -6.941575   -0.528665    0.176350
     14          6           0       -3.003644   -1.262915   -1.128439
     15          6           0       -6.491758   -1.922174   -0.212952
     16          6           0       -3.651639    1.092941    0.331823
     17          6           0       -2.248776    0.855408   -0.124512
     18          6           0       -5.909247   -0.252093    2.447923
     19          6           0       -0.648792   -0.649486   -1.092874
     20          6           0       -1.250006    1.786184    0.080608
     21          6           0        0.402396    0.224947   -0.894055
     22          6           0        0.176221    1.529213   -0.303188
     23          6           0        1.739977   -0.272993   -1.308792
     24          6           0        4.116126    0.165326   -1.752444
     25          6           0        4.942192   -0.258686   -0.569700
     26          6           0        5.973303    0.557428   -0.062355
     27          6           0        4.703313   -1.498866    0.030451
     28          6           0        6.757074    0.132150    1.024926
     29          6           0        5.463911   -1.938301    1.106804
     30          6           0        6.495018   -1.118544    1.604615
     31          1           0       -3.960457   -1.960982    0.756795
     32          1           0       -6.094104    1.309153    0.963649
     33          1           0       -7.168406    0.060994   -0.750024
     34          1           0       -7.876958   -0.587753    0.788146
     35          1           0       -2.610801   -2.315490   -1.206538
     36          1           0       -3.400370   -0.952178   -2.139481
     37          1           0       -6.406563   -2.585922    0.688770
     38          1           0       -7.185559   -2.386166   -0.964448
     39          1           0       -5.142478    0.286334    3.055032
     40          1           0       -6.918818   -0.014892    2.861576
     41          1           0       -5.732703   -1.350297    2.538629
     42          1           0       -0.460205   -1.642319   -1.560299
     43          1           0       -2.322163    3.188629    0.879603
     44          1           0        2.698780    1.524509   -1.038043
     45          1           0        4.639115    1.013758   -2.282706
     46          1           0        4.039965   -0.710920   -2.462494
     47          1           0        3.886965   -2.129487   -0.367809
     48          1           0        7.560324    0.772909    1.414735
     49          1           0        5.271352   -2.914954    1.572945
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3608541      0.0550126      0.0532488
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.6804448300 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330534667168     A.U. after   13 cycles
             Convg  =    0.6368D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000034285   -0.000026778   -0.000051723
      2        9           0.000077006   -0.000029110    0.000087769
      3        8          -0.000010648    0.000075581    0.000027336
      4        8           0.000112285   -0.000228761    0.000017978
      5        8           0.000044106   -0.000024252   -0.000089633
      6        8           0.000249468    0.000001592   -0.000096918
      7        8          -0.000201966    0.000100147   -0.000042099
      8        7           0.000010807   -0.000058424    0.000219060
      9        7          -0.000036394    0.000024139   -0.000244865
     10        7           0.000275816   -0.000186889   -0.000748586
     11        6          -0.000087282    0.000106472   -0.000146604
     12        6          -0.000154908    0.000084781    0.000035013
     13        6           0.000057799   -0.000033451    0.000120425
     14        6           0.000121960   -0.000065741    0.000169301
     15        6           0.000043851   -0.000063518   -0.000076386
     16        6          -0.000092420    0.000028856   -0.000272394
     17        6          -0.000034329    0.000226219    0.000084821
     18        6           0.000009180   -0.000040798    0.000058544
     19        6           0.000143203    0.000008982    0.000067907
     20        6           0.000306863   -0.000129393    0.000022670
     21        6          -0.000037176    0.000158128   -0.000005249
     22        6          -0.000226228   -0.000111600    0.000026072
     23        6          -0.000336417   -0.000017762    0.000543004
     24        6           0.000258622    0.000042329    0.000211517
     25        6           0.000290919   -0.000396610   -0.000232996
     26        6          -0.000052249    0.000144667   -0.000061657
     27        6           0.000080290    0.000129974    0.000297479
     28        6           0.000022103   -0.000013020    0.000068249
     29        6           0.000004191   -0.000016184    0.000012722
     30        6          -0.000044236    0.000020767   -0.000047910
     31        1           0.000015484    0.000018668    0.000124546
     32        1          -0.000034196   -0.000061892   -0.000025292
     33        1          -0.000041836    0.000012547   -0.000094423
     34        1          -0.000054541   -0.000010406    0.000025011
     35        1           0.000008625    0.000070974    0.000001963
     36        1          -0.000035172    0.000029569   -0.000118039
     37        1          -0.000017251    0.000030307    0.000074800
     38        1          -0.000069276    0.000075648   -0.000031360
     39        1           0.000021410   -0.000012203    0.000012231
     40        1          -0.000028849   -0.000032472   -0.000020793
     41        1          -0.000009227    0.000053585   -0.000001394
     42        1          -0.000026101    0.000053404   -0.000001355
     43        1          -0.000138579   -0.000056566    0.000073576
     44        1          -0.000245208   -0.000153359    0.000057707
     45        1          -0.000044591   -0.000053782    0.000160390
     46        1           0.000014402    0.000181494   -0.000190182
     47        1          -0.000103189    0.000138484   -0.000014209
     48        1           0.000026511   -0.000030406    0.000014586
     49        1           0.000001653    0.000036063   -0.000000609
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000748586 RMS     0.000138958

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000730494 RMS     0.000097576
 Search for a local minimum.
 Step number  24 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24
 DE= -2.97D-05 DEPred=-2.35D-05 R= 1.26D+00
 SS=  1.41D+00  RLast= 8.41D-02 DXNew= 3.8208D-01 2.5233D-01
 Trust test= 1.26D+00 RLast= 8.41D-02 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00107   0.00189   0.00293   0.00449   0.00599
     Eigenvalues ---    0.00843   0.00985   0.01111   0.01145   0.01282
     Eigenvalues ---    0.01386   0.01493   0.01574   0.01614   0.01627
     Eigenvalues ---    0.01721   0.01881   0.01948   0.02049   0.02100
     Eigenvalues ---    0.02146   0.02155   0.02155   0.02156   0.02159
     Eigenvalues ---    0.02186   0.02207   0.02267   0.02416   0.03094
     Eigenvalues ---    0.03433   0.03845   0.03964   0.04416   0.04478
     Eigenvalues ---    0.04792   0.04835   0.04958   0.05051   0.05319
     Eigenvalues ---    0.05496   0.05556   0.05761   0.05767   0.05948
     Eigenvalues ---    0.06040   0.06188   0.06342   0.06730   0.07992
     Eigenvalues ---    0.08113   0.08637   0.09566   0.10324   0.10483
     Eigenvalues ---    0.11651   0.12129   0.13533   0.14962   0.15248
     Eigenvalues ---    0.15455   0.15791   0.15974   0.15983   0.15999
     Eigenvalues ---    0.16008   0.16029   0.16101   0.17135   0.17738
     Eigenvalues ---    0.19706   0.20577   0.21420   0.22358   0.22576
     Eigenvalues ---    0.23383   0.23497   0.23647   0.24066   0.24528
     Eigenvalues ---    0.24708   0.24930   0.24966   0.25022   0.25070
     Eigenvalues ---    0.25131   0.25198   0.25430   0.27513   0.28172
     Eigenvalues ---    0.28675   0.29581   0.29984   0.31147   0.32036
     Eigenvalues ---    0.32830   0.33288   0.33701   0.33865   0.33913
     Eigenvalues ---    0.33922   0.33967   0.34097   0.34135   0.34218
     Eigenvalues ---    0.34234   0.34255   0.34262   0.34313   0.34694
     Eigenvalues ---    0.35131   0.35280   0.35341   0.35459   0.35911
     Eigenvalues ---    0.37803   0.38704   0.39463   0.40296   0.42132
     Eigenvalues ---    0.42559   0.42976   0.43288   0.44015   0.44940
     Eigenvalues ---    0.46454   0.46568   0.48109   0.48235   0.50848
     Eigenvalues ---    0.52216   0.53329   0.56741   0.57326   0.63898
     Eigenvalues ---    0.70430   0.71804   0.81537   0.91489   0.95984
     Eigenvalues ---    0.996391000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-4.94978074D-06.
 DIIS coeffs:      2.40472     -0.73029     -0.79735      0.05508      0.06784
 Iteration  1 RMS(Cart)=  0.01816498 RMS(Int)=  0.00011539
 Iteration  2 RMS(Cart)=  0.00022219 RMS(Int)=  0.00000511
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000511
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56014  -0.00005   0.00024  -0.00040  -0.00016   2.55998
    R2        2.55896  -0.00012  -0.00013  -0.00013  -0.00026   2.55870
    R3        2.71247  -0.00008   0.00006  -0.00001   0.00005   2.71252
    R4        2.69290  -0.00006  -0.00001   0.00027   0.00026   2.69316
    R5        2.36562  -0.00017  -0.00001  -0.00010  -0.00011   2.36551
    R6        3.68618   0.00005  -0.00053   0.00131   0.00079   3.68697
    R7        2.55762  -0.00011   0.00010  -0.00019  -0.00009   2.55753
    R8        1.84127  -0.00013   0.00004  -0.00027  -0.00023   1.84104
    R9        2.34172  -0.00017  -0.00008  -0.00003  -0.00011   2.34161
   R10        3.95880   0.00013   0.00366   0.00264   0.00630   3.96510
   R11        2.37510  -0.00006  -0.00013   0.00017   0.00004   2.37515
   R12        2.74051  -0.00019  -0.00001  -0.00047  -0.00048   2.74004
   R13        2.75754  -0.00022   0.00019  -0.00084  -0.00065   2.75689
   R14        2.61533  -0.00031  -0.00043  -0.00047  -0.00090   2.61442
   R15        2.72921  -0.00009   0.00032   0.00015   0.00047   2.72968
   R16        2.66206  -0.00005   0.00032  -0.00004   0.00028   2.66234
   R17        2.57522  -0.00011   0.00006  -0.00010  -0.00003   2.57519
   R18        2.60572  -0.00073  -0.00147  -0.00015  -0.00163   2.60409
   R19        2.71756  -0.00049  -0.00020  -0.00015  -0.00035   2.71721
   R20        1.88588  -0.00009  -0.00018  -0.00033  -0.00051   1.88537
   R21        2.93918  -0.00017  -0.00027   0.00001  -0.00027   2.93891
   R22        2.14172  -0.00013  -0.00053   0.00000  -0.00052   2.14120
   R23        2.90424  -0.00003   0.00021   0.00032   0.00053   2.90477
   R24        2.89204  -0.00005  -0.00049   0.00051   0.00002   2.89206
   R25        2.14452  -0.00007  -0.00022  -0.00010  -0.00032   2.14421
   R26        2.86327  -0.00005   0.00011  -0.00014  -0.00003   2.86323
   R27        2.11896  -0.00010  -0.00026  -0.00013  -0.00039   2.11856
   R28        2.11508  -0.00006  -0.00019   0.00002  -0.00017   2.11491
   R29        2.12822  -0.00006  -0.00010  -0.00002  -0.00013   2.12809
   R30        2.13477  -0.00013  -0.00029  -0.00025  -0.00054   2.13422
   R31        2.12199  -0.00008  -0.00025  -0.00001  -0.00026   2.12173
   R32        2.12239  -0.00011  -0.00036  -0.00001  -0.00037   2.12202
   R33        2.82366  -0.00018  -0.00021  -0.00022  -0.00044   2.82323
   R34        2.60889  -0.00032  -0.00041  -0.00008  -0.00050   2.60839
   R35        2.10975  -0.00003  -0.00005   0.00011   0.00005   2.10980
   R36        2.10991  -0.00003  -0.00009   0.00003  -0.00006   2.10985
   R37        2.10893  -0.00004  -0.00005   0.00001  -0.00004   2.10889
   R38        2.61108  -0.00005  -0.00016   0.00019   0.00002   2.61110
   R39        2.10411  -0.00005  -0.00002  -0.00003  -0.00004   2.10407
   R40        2.83299   0.00004   0.00039   0.00010   0.00048   2.83347
   R41        2.73938  -0.00017  -0.00039  -0.00009  -0.00048   2.73889
   R42        2.80869  -0.00005   0.00003  -0.00039  -0.00037   2.80832
   R43        2.84154  -0.00022  -0.00016   0.00004  -0.00012   2.84143
   R44        2.13341   0.00012   0.00090  -0.00076   0.00014   2.13355
   R45        2.13613  -0.00021  -0.00077   0.00035  -0.00043   2.13570
   R46        2.66353   0.00010   0.00049  -0.00047   0.00001   2.66354
   R47        2.64244  -0.00039  -0.00054  -0.00017  -0.00071   2.64173
   R48        2.65729  -0.00012   0.00005  -0.00034  -0.00029   2.65701
   R49        2.62539  -0.00004  -0.00045   0.00043  -0.00002   2.62537
   R50        2.08959  -0.00017  -0.00049   0.00005  -0.00044   2.08915
   R51        2.65165  -0.00004  -0.00024   0.00010  -0.00014   2.65151
   R52        2.07675  -0.00004  -0.00002  -0.00010  -0.00011   2.07664
   R53        2.66109  -0.00005   0.00019  -0.00033  -0.00014   2.66095
   R54        2.07717  -0.00002  -0.00001  -0.00002  -0.00002   2.07714
    A1        1.98142  -0.00002  -0.00062   0.00024  -0.00039   1.98103
    A2        1.94889  -0.00008   0.00020  -0.00043  -0.00023   1.94866
    A3        2.05571   0.00005  -0.00061   0.00087   0.00026   2.05596
    A4        2.12491   0.00008   0.00020  -0.00016   0.00005   2.12496
    A5        2.10256  -0.00013   0.00037  -0.00074  -0.00038   2.10219
    A6        2.08314   0.00001  -0.00028   0.00010  -0.00019   2.08296
    A7        2.09788  -0.00004  -0.00062   0.00000  -0.00062   2.09725
    A8        2.09474   0.00002  -0.00006  -0.00008  -0.00016   2.09458
    A9        2.11865  -0.00043   0.00081  -0.00104  -0.00027   2.11839
   A10        2.07366   0.00035   0.00229   0.00131   0.00356   2.07721
   A11        2.04186   0.00008  -0.00042   0.00042  -0.00003   2.04183
   A12        1.97576   0.00001  -0.00089   0.00018  -0.00071   1.97505
   A13        1.78745  -0.00004   0.00003   0.00025   0.00028   1.78773
   A14        1.88775   0.00002   0.00000   0.00036   0.00037   1.88812
   A15        1.98328  -0.00001   0.00014  -0.00116  -0.00101   1.98227
   A16        1.89239   0.00001   0.00036   0.00049   0.00085   1.89324
   A17        1.93424   0.00002   0.00032  -0.00008   0.00024   1.93448
   A18        1.94897   0.00000  -0.00040  -0.00019  -0.00059   1.94838
   A19        1.96616  -0.00002   0.00009   0.00016   0.00025   1.96640
   A20        1.86961   0.00000   0.00070  -0.00106  -0.00036   1.86925
   A21        1.91745   0.00002  -0.00035   0.00075   0.00040   1.91784
   A22        1.88133   0.00000  -0.00007   0.00013   0.00007   1.88139
   A23        1.87630   0.00001   0.00007   0.00017   0.00024   1.87655
   A24        1.94099  -0.00003  -0.00060   0.00003  -0.00057   1.94042
   A25        1.90613  -0.00001  -0.00021   0.00004  -0.00018   1.90596
   A26        1.90323   0.00000  -0.00006   0.00014   0.00008   1.90331
   A27        1.90861   0.00003   0.00024  -0.00002   0.00022   1.90883
   A28        1.91771   0.00000   0.00029  -0.00017   0.00012   1.91783
   A29        1.88629   0.00000   0.00037  -0.00002   0.00035   1.88665
   A30        1.97725  -0.00006  -0.00049  -0.00070  -0.00118   1.97607
   A31        1.91351   0.00001  -0.00053   0.00015  -0.00039   1.91312
   A32        1.91052   0.00003   0.00084   0.00001   0.00084   1.91137
   A33        1.87502   0.00002  -0.00003   0.00008   0.00004   1.87507
   A34        1.89169   0.00000  -0.00003   0.00029   0.00026   1.89195
   A35        1.89391   0.00000   0.00026   0.00021   0.00047   1.89438
   A36        1.93713  -0.00003  -0.00072  -0.00015  -0.00087   1.93626
   A37        1.90910   0.00001  -0.00012   0.00024   0.00012   1.90922
   A38        1.80856   0.00001   0.00001   0.00022   0.00023   1.80879
   A39        1.93888   0.00001   0.00013  -0.00024  -0.00011   1.93877
   A40        1.94817   0.00000   0.00033  -0.00016   0.00017   1.94834
   A41        1.91770   0.00001   0.00036   0.00013   0.00049   1.91819
   A42        2.09654  -0.00012   0.00011  -0.00077  -0.00066   2.09588
   A43        2.10184   0.00012   0.00007   0.00046   0.00052   2.10237
   A44        2.08391   0.00000  -0.00013   0.00040   0.00028   2.08419
   A45        2.07212  -0.00004  -0.00001  -0.00002  -0.00003   2.07209
   A46        2.08490  -0.00001  -0.00001  -0.00010  -0.00011   2.08479
   A47        2.12547   0.00005   0.00003   0.00012   0.00015   2.12562
   A48        1.93234  -0.00002  -0.00012  -0.00027  -0.00039   1.93196
   A49        1.89827   0.00004   0.00015   0.00042   0.00057   1.89884
   A50        1.94189   0.00004   0.00027   0.00025   0.00052   1.94241
   A51        1.89346  -0.00001   0.00004  -0.00013  -0.00009   1.89336
   A52        1.89836  -0.00002  -0.00026  -0.00007  -0.00033   1.89803
   A53        1.89863  -0.00003  -0.00009  -0.00021  -0.00029   1.89834
   A54        2.15609   0.00000   0.00015   0.00016   0.00029   2.15639
   A55        2.03745   0.00004   0.00033   0.00010   0.00044   2.03789
   A56        2.08961  -0.00003  -0.00049  -0.00025  -0.00074   2.08887
   A57        2.20620   0.00000  -0.00016   0.00017   0.00000   2.20621
   A58        1.94198  -0.00003   0.00016  -0.00047  -0.00030   1.94168
   A59        2.13490   0.00003   0.00000   0.00028   0.00027   2.13516
   A60        2.10523  -0.00004  -0.00003   0.00000  -0.00004   2.10519
   A61        2.01805   0.00005  -0.00010  -0.00008  -0.00018   2.01787
   A62        2.15986  -0.00001   0.00013   0.00008   0.00021   2.16007
   A63        2.09598  -0.00007  -0.00036  -0.00033  -0.00067   2.09531
   A64        2.19721   0.00006   0.00022   0.00054   0.00076   2.19797
   A65        1.98997   0.00001   0.00013  -0.00021  -0.00009   1.98989
   A66        2.10893  -0.00021  -0.00049  -0.00009  -0.00058   2.10835
   A67        2.08555   0.00023   0.00067   0.00006   0.00073   2.08628
   A68        2.08718  -0.00002  -0.00004   0.00006   0.00001   2.08719
   A69        2.00997  -0.00042  -0.00184  -0.00040  -0.00224   2.00773
   A70        1.87056   0.00021   0.00195  -0.00030   0.00165   1.87221
   A71        1.89310   0.00004  -0.00032   0.00048   0.00016   1.89326
   A72        1.90378   0.00018   0.00222  -0.00018   0.00204   1.90583
   A73        1.88863   0.00003  -0.00186   0.00035  -0.00151   1.88711
   A74        1.89519  -0.00003  -0.00005   0.00005   0.00001   1.89520
   A75        2.11969   0.00007  -0.00001   0.00030   0.00028   2.11997
   A76        2.08729  -0.00011   0.00006  -0.00029  -0.00024   2.08705
   A77        2.07604   0.00004  -0.00002   0.00000  -0.00002   2.07602
   A78        2.10343   0.00006   0.00057  -0.00027   0.00030   2.10373
   A79        2.07266  -0.00004  -0.00051   0.00022  -0.00029   2.07237
   A80        2.10709  -0.00003  -0.00006   0.00004  -0.00002   2.10707
   A81        2.11709   0.00003   0.00008   0.00007   0.00015   2.11724
   A82        2.06843  -0.00002   0.00011  -0.00020  -0.00010   2.06833
   A83        2.09766  -0.00001  -0.00018   0.00013  -0.00005   2.09761
   A84        2.07705  -0.00003  -0.00008   0.00012   0.00004   2.07709
   A85        2.10055   0.00000  -0.00009  -0.00009  -0.00017   2.10038
   A86        2.10558   0.00002   0.00017  -0.00003   0.00013   2.10571
   A87        2.08360  -0.00001   0.00013  -0.00021  -0.00008   2.08352
   A88        2.11027   0.00002   0.00004   0.00026   0.00030   2.11057
   A89        2.08932  -0.00001  -0.00017  -0.00005  -0.00022   2.08910
   A90        2.08614   0.00003   0.00016   0.00009   0.00025   2.08639
   A91        2.09156  -0.00003  -0.00012  -0.00006  -0.00018   2.09138
   A92        2.10549  -0.00001  -0.00004  -0.00003  -0.00007   2.10541
    D1       -0.91848  -0.00002  -0.00272   0.00137  -0.00135  -0.91983
    D2       -3.06086   0.00002  -0.00244   0.00252   0.00008  -3.06078
    D3        1.17883   0.00001  -0.00282   0.00234  -0.00047   1.17836
    D4        1.01830   0.00002   0.00226  -0.00035   0.00190   1.02021
    D5       -1.12714   0.00002   0.00266  -0.00011   0.00254  -1.12460
    D6        3.11162   0.00000   0.00229  -0.00049   0.00180   3.11342
    D7       -0.04226  -0.00005  -0.00671  -0.00236  -0.00907  -0.05133
    D8        3.11510  -0.00004  -0.00658  -0.00081  -0.00739   3.10771
    D9        0.77760   0.00002   0.00260  -0.00142   0.00118   0.77878
   D10        2.80720  -0.00003   0.00212  -0.00178   0.00034   2.80754
   D11       -1.31706  -0.00001   0.00290  -0.00232   0.00058  -1.31648
   D12       -2.36759   0.00000   0.00156  -0.00984  -0.00828  -2.37587
   D13       -0.33799  -0.00006   0.00108  -0.01020  -0.00912  -0.34711
   D14        1.82093  -0.00003   0.00186  -0.01075  -0.00888   1.81205
   D15       -0.71971  -0.00001  -0.00212   0.00081  -0.00131  -0.72102
   D16        1.44782  -0.00001  -0.00283   0.00177  -0.00105   1.44676
   D17       -2.77575  -0.00001  -0.00224   0.00140  -0.00084  -2.77659
   D18        2.42543   0.00001  -0.00110   0.00912   0.00802   2.43345
   D19       -1.69023   0.00002  -0.00180   0.01008   0.00828  -1.68195
   D20        0.36939   0.00002  -0.00122   0.00971   0.00849   0.37788
   D21        3.05919  -0.00004  -0.00231   0.00697   0.00467   3.06387
   D22       -0.12758   0.00003  -0.00090   0.00919   0.00828  -0.11930
   D23       -0.08609  -0.00007  -0.00337  -0.00167  -0.00504  -0.09113
   D24        3.01032   0.00001  -0.00196   0.00055  -0.00142   3.00890
   D25       -0.65549  -0.00001  -0.00177   0.00017  -0.00160  -0.65709
   D26       -2.74970  -0.00001  -0.00104   0.00043  -0.00061  -2.75030
   D27        1.45786  -0.00003  -0.00154   0.00008  -0.00146   1.45640
   D28        2.61668   0.00003   0.00659   0.00003   0.00662   2.62330
   D29        0.52248   0.00004   0.00732   0.00029   0.00761   0.53009
   D30       -1.55315   0.00001   0.00682  -0.00006   0.00676  -1.54639
   D31        0.19660   0.00003   0.00222  -0.00144   0.00077   0.19738
   D32       -2.98431   0.00002   0.00253  -0.00137   0.00116  -2.98315
   D33       -3.07533  -0.00002  -0.00617  -0.00129  -0.00747  -3.08280
   D34        0.02693  -0.00003  -0.00586  -0.00122  -0.00708   0.01985
   D35        3.00436  -0.00002  -0.00206   0.00135  -0.00072   3.00365
   D36       -0.14540  -0.00003  -0.00380   0.00129  -0.00251  -0.14792
   D37       -0.00577   0.00003   0.00637   0.00119   0.00756   0.00179
   D38        3.12764   0.00002   0.00463   0.00113   0.00576   3.13341
   D39       -0.13224   0.00009   0.00846   0.00260   0.01107  -0.12117
   D40        3.06898  -0.00002   0.00571   0.00205   0.00777   3.07675
   D41       -2.93266   0.00007  -0.00030   0.00019  -0.00012  -2.93278
   D42        0.26856  -0.00003  -0.00305  -0.00036  -0.00342   0.26513
   D43       -1.49185   0.00003  -0.01045  -0.00405  -0.01449  -1.50635
   D44        2.66995  -0.00009  -0.01354  -0.00334  -0.01687   2.65307
   D45        0.62685  -0.00018  -0.01436  -0.00350  -0.01785   0.60900
   D46        1.31449   0.00010  -0.00133  -0.00150  -0.00284   1.31165
   D47       -0.80690  -0.00002  -0.00442  -0.00080  -0.00522  -0.81212
   D48       -2.85000  -0.00011  -0.00524  -0.00095  -0.00620  -2.85620
   D49        2.85488  -0.00001  -0.00086   0.00509   0.00423   2.85911
   D50       -1.31230  -0.00002  -0.00186   0.00489   0.00303  -1.30926
   D51        0.73094   0.00000  -0.00158   0.00533   0.00374   0.73469
   D52        0.71760   0.00002   0.00012   0.00534   0.00546   0.72305
   D53        2.83360   0.00000  -0.00088   0.00514   0.00426   2.83787
   D54       -1.40634   0.00002  -0.00060   0.00558   0.00497  -1.40137
   D55       -1.41838   0.00000  -0.00070   0.00560   0.00490  -1.41348
   D56        0.69763  -0.00002  -0.00170   0.00540   0.00370   0.70133
   D57        2.74087   0.00000  -0.00143   0.00584   0.00442   2.74528
   D58        0.78295   0.00001   0.00151   0.00000   0.00150   0.78445
   D59       -1.32505  -0.00001   0.00173  -0.00002   0.00171  -1.32334
   D60        2.90037  -0.00001   0.00144  -0.00010   0.00135   2.90172
   D61       -1.41168   0.00002   0.00194  -0.00063   0.00132  -1.41036
   D62        2.76351   0.00001   0.00217  -0.00064   0.00153   2.76503
   D63        0.70575   0.00001   0.00188  -0.00072   0.00116   0.70691
   D64        2.83194   0.00001   0.00209  -0.00131   0.00077   2.83271
   D65        0.72394  -0.00001   0.00231  -0.00133   0.00098   0.72493
   D66       -1.33382  -0.00001   0.00202  -0.00141   0.00062  -1.33320
   D67        0.97993   0.00001   0.00549   0.00169   0.00718   0.98711
   D68        3.05881   0.00001   0.00555   0.00163   0.00719   3.06599
   D69       -1.13334   0.00002   0.00571   0.00180   0.00751  -1.12583
   D70       -3.11846   0.00000   0.00476   0.00213   0.00689  -3.11157
   D71       -1.03958   0.00000   0.00483   0.00207   0.00690  -1.03268
   D72        1.05145   0.00001   0.00499   0.00223   0.00722   1.05868
   D73       -1.07575   0.00001   0.00454   0.00279   0.00732  -1.06843
   D74        1.00313   0.00001   0.00460   0.00273   0.00733   1.01046
   D75        3.09416   0.00002   0.00476   0.00289   0.00765   3.10182
   D76       -0.94278  -0.00001  -0.00151  -0.00030  -0.00181  -0.94459
   D77        1.18539  -0.00002  -0.00207  -0.00026  -0.00233   1.18305
   D78       -2.95080   0.00000  -0.00128  -0.00038  -0.00166  -2.95246
   D79        1.16376  -0.00002  -0.00200  -0.00025  -0.00225   1.16151
   D80       -2.99126  -0.00002  -0.00256  -0.00022  -0.00278  -2.99404
   D81       -0.84427   0.00000  -0.00177  -0.00034  -0.00210  -0.84637
   D82       -3.05172   0.00000  -0.00123  -0.00039  -0.00162  -3.05334
   D83       -0.92356   0.00000  -0.00179  -0.00035  -0.00214  -0.92570
   D84        1.22344   0.00002  -0.00100  -0.00047  -0.00147   1.22197
   D85       -2.96328   0.00004   0.00055  -0.00078  -0.00023  -2.96352
   D86        0.21859   0.00005   0.00023  -0.00085  -0.00062   0.21797
   D87        0.22363  -0.00003  -0.00086  -0.00297  -0.00383   0.21980
   D88       -2.87768  -0.00002  -0.00118  -0.00304  -0.00422  -2.88190
   D89        3.13867   0.00001  -0.00013   0.00119   0.00106   3.13973
   D90       -0.02031   0.00000  -0.00028  -0.00052  -0.00079  -0.02111
   D91       -0.04349   0.00001   0.00019   0.00126   0.00146  -0.04203
   D92        3.08071  -0.00001   0.00005  -0.00045  -0.00040   3.08031
   D93       -0.02248   0.00000  -0.00041   0.00065   0.00024  -0.02224
   D94        3.10817   0.00000  -0.00086   0.00061  -0.00025   3.10792
   D95        3.12752   0.00001   0.00137   0.00071   0.00208   3.12960
   D96       -0.02501   0.00001   0.00092   0.00067   0.00159  -0.02342
   D97       -0.01492   0.00001   0.00601  -0.00005   0.00596  -0.00896
   D98        3.12037   0.00001   0.00554   0.00069   0.00623   3.12660
   D99       -3.14150   0.00002   0.00614   0.00142   0.00756  -3.13394
   D100      -0.00620   0.00003   0.00567   0.00217   0.00783   0.00163
   D101      -3.12125  -0.00002  -0.00582  -0.00142  -0.00723  -3.12848
   D102       0.02707  -0.00003  -0.00532  -0.00220  -0.00752   0.01955
   D103       0.03221  -0.00002  -0.00533  -0.00137  -0.00670   0.02550
   D104      -3.10266  -0.00002  -0.00483  -0.00216  -0.00699  -3.10965
   D105      -0.20055  -0.00004  -0.00111   0.00118   0.00006  -0.20048
   D106       2.88223   0.00004   0.00156   0.00172   0.00328   2.88551
   D107       2.92972  -0.00005  -0.00158   0.00114  -0.00044   2.92928
   D108      -0.27069   0.00004   0.00110   0.00168   0.00277  -0.26791
   D109      -1.82632  -0.00014  -0.02261  -0.00092  -0.02352  -1.84984
   D110       1.33517  -0.00017  -0.02333  -0.00125  -0.02458   1.31058
   D111       0.27698  -0.00001  -0.01967  -0.00170  -0.02137   0.25561
   D112      -2.84472  -0.00004  -0.02040  -0.00204  -0.02243  -2.86715
   D113       2.33574   0.00007  -0.01955  -0.00154  -0.02109   2.31465
   D114      -0.78596   0.00004  -0.02027  -0.00187  -0.02215  -0.80810
   D115       0.02162  -0.00003  -0.00008  -0.00137  -0.00145   0.02017
   D116      -3.11543   0.00000  -0.00014   0.00014   0.00000  -3.11542
   D117      -3.13974   0.00000   0.00064  -0.00104  -0.00040  -3.14014
   D118       0.00640   0.00003   0.00058   0.00047   0.00105   0.00745
   D119       3.11745   0.00002   0.00068   0.00016   0.00085   3.11829
   D120      -0.02845   0.00000   0.00139  -0.00035   0.00104  -0.02741
   D121      -0.00475  -0.00001  -0.00002  -0.00017  -0.00019  -0.00494
   D122       3.13253  -0.00003   0.00068  -0.00068   0.00001   3.13254
   D123      -3.14154   0.00000  -0.00074   0.00093   0.00020  -3.14135
   D124       0.00309   0.00001   0.00020   0.00004   0.00025   0.00333
   D125      -0.00442  -0.00003  -0.00068  -0.00055  -0.00123  -0.00565
   D126       3.14021  -0.00002   0.00026  -0.00144  -0.00118   3.13903
   D127       0.00115  -0.00001  -0.00044  -0.00004  -0.00048   0.00067
   D128      -3.14029  -0.00002  -0.00021  -0.00025  -0.00046  -3.14075
   D129      -3.13607   0.00001  -0.00115   0.00047  -0.00067  -3.13674
   D130       0.00568   0.00001  -0.00092   0.00026  -0.00066   0.00502
   D131      -3.14083   0.00001   0.00103  -0.00104  -0.00001  -3.14084
   D132       0.00073   0.00000   0.00022   0.00033   0.00055   0.00128
   D133      -0.00228   0.00001   0.00008  -0.00015  -0.00007  -0.00235
   D134       3.13928   0.00000  -0.00073   0.00123   0.00050   3.13978
   D135      -3.14072   0.00001  -0.00048   0.00134   0.00086  -3.13986
   D136       0.00090   0.00001   0.00033  -0.00004   0.00029   0.00120
   D137       0.00072   0.00002  -0.00070   0.00155   0.00085   0.00156
   D138      -3.14084   0.00002   0.00011   0.00017   0.00028  -3.14056
         Item               Value     Threshold  Converged?
 Maximum Force            0.000730     0.000450     NO 
 RMS     Force            0.000098     0.000300     YES
 Maximum Displacement     0.093360     0.001800     NO 
 RMS     Displacement     0.018143     0.001200     NO 
 Predicted change in Energy=-1.076644D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.165454    1.289184    1.567738
      2          9           0       -7.262404   -0.090858   -2.851237
      3          8           0        5.296674   -2.089574   -0.151423
      4          8           0        4.105397    2.305988    0.357832
      5          8           0        1.495949    2.982244    0.806769
      6          8           0       -0.935873    2.109116    1.224140
      7          8           0       -1.809423   -2.025333    0.809625
      8          7           0        4.603881    0.204928   -0.386694
      9          7           0        2.011562   -0.658729    0.468849
     10          7           0       -2.682935   -0.078484    1.645782
     11          6           0        4.244269   -1.191900   -0.534842
     12          6           0        5.919299    0.622657   -0.859463
     13          6           0        7.003626   -0.405818   -0.499936
     14          6           0        3.073883   -1.634237    0.388848
     15          6           0        6.538668   -1.817327   -0.795165
     16          6           0        3.733290    1.125948    0.168146
     17          6           0        2.333524    0.712714    0.487352
     18          6           0        5.944234    0.900907   -2.364164
     19          6           0        0.728038   -1.060545    0.688267
     20          6           0        1.344552    1.638460    0.752238
     21          6           0       -0.314191   -0.187230    0.933770
     22          6           0       -0.080340    1.241690    0.998162
     23          6           0       -1.650827   -0.813902    1.104605
     24          6           0       -4.010491   -0.619795    1.755755
     25          6           0       -4.870783   -0.448166    0.534565
     26          6           0       -5.919544    0.492866    0.499763
     27          6           0       -4.645313   -1.251784   -0.586865
     28          6           0       -6.734378    0.618648   -0.639156
     29          6           0       -5.435953   -1.142617   -1.724007
     30          6           0       -6.484905   -0.203528   -1.748450
     31          1           0        3.993980   -1.384771   -1.622964
     32          1           0        6.172023    1.593030   -0.328453
     33          1           0        7.250239   -0.315929    0.589998
     34          1           0        7.930058   -0.179866   -1.085767
     35          1           0        2.668453   -2.601955   -0.020224
     36          1           0        3.488062   -1.826516    1.421800
     37          1           0        6.430201   -1.984022   -1.900183
     38          1           0        7.235831   -2.582395   -0.359745
     39          1           0        5.181904    1.670020   -2.635824
     40          1           0        6.953492    1.289558   -2.641437
     41          1           0        5.742972   -0.026624   -2.951177
     42          1           0        0.532778   -2.156164    0.653478
     43          1           0        2.425253    3.244771    0.677893
     44          1           0       -2.592256    0.913428    1.703045
     45          1           0       -4.507302   -0.113282    2.634005
     46          1           0       -3.929390   -1.725295    1.976115
     47          1           0       -3.815316   -1.981359   -0.554896
     48          1           0       -7.551842    1.352802   -0.658559
     49          1           0       -5.253570   -1.778255   -2.602010
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757642   0.000000
     3  O   12.072775  13.000550   0.000000
     4  O   10.391735  12.052796   4.582516   0.000000
     5  O    7.883060   9.976658   6.409913   2.732780   0.000000
     6  O    5.304609   7.840509   7.639752   5.118950   2.617310
     7  O    5.525918   6.846832   7.171077   7.345036   6.000111
     8  N   10.998818  12.123125   2.408331   2.284132   4.335560
     9  N    8.477354   9.866706   3.636483   3.631255   3.692795
    10  N    3.742265   6.418323   8.423098   7.309308   5.247387
    11  C   10.905914  11.789041   1.435404   3.612668   5.174617
    12  C   12.344101  13.350414   2.871443   2.757834   5.282992
    13  C   13.437745  14.461930   2.422846   4.060713   6.597041
    14  C    9.762251  10.941618   2.332385   4.073126   4.896574
    15  C   13.290164  14.059790   1.425157   4.924626   7.143605
    16  C    9.998532  11.467457   3.589691   1.251774   2.976469
    17  C    8.586745  10.191846   4.128088   2.386385   2.440149
    18  C   12.737942  13.252778   3.776047   3.572790   5.845855
    19  C    7.335866   8.792926   4.757774   4.780093   4.116780
    20  C    7.562223   9.489745   5.507641   2.867650   1.353385
    21  C    6.067866   7.912852   6.023152   5.106917   3.652164
    22  C    6.111898   8.256852   6.428930   4.366136   2.356024
    23  C    5.001932   6.903715   7.174449   6.589803   4.939801
    24  C    2.885034   5.663841   9.613578   8.739681   6.648018
    25  C    2.400419   4.160670  10.321917   9.390868   7.237202
    26  C    1.354683   3.656940  11.528078  10.188572   7.828205
    27  C    3.661921   3.650246   9.986722   9.493425   7.588433
    28  C    2.375642   2.382334  12.341741  11.015527   8.684214
    29  C    4.157092   2.390140  10.888481  10.356847   8.454027
    30  C    3.650664   1.354008  12.037992  11.085513   8.965061
    31  H   10.979286  11.396887   2.087868   4.190187   5.587001
    32  H   12.486040  13.772572   3.789347   2.291339   5.008424
    33  H   13.546704  14.916754   2.740792   4.101022   6.636022
    34  H   14.418137  15.294957   3.384479   4.784504   7.414742
    35  H    9.782664  10.627425   2.680912   5.127927   5.765584
    36  H   10.144913  11.698028   2.411495   4.311695   5.241274
    37  H   13.468143  13.855540   2.086668   5.376572   7.505880
    38  H   14.081859  14.920258   2.011616   5.849001   8.079122
    39  H   12.106920  12.570119   4.507768   3.244271   5.211491
    40  H   13.777660  14.284301   4.512621   4.259154   6.673836
    41  H   12.804787  13.005919   3.506219   4.367181   6.419708
    42  H    7.587662   8.792802   4.831874   5.723794   5.230147
    43  H    8.855304  10.836599   6.114578   1.951060   0.974236
    44  H    3.595449   6.600027   8.642469   6.971899   4.668697
    45  H    2.419360   6.138320  10.381825   9.231058   6.997150
    46  H    3.775426   6.089639   9.475198   9.133887   7.277542
    47  H    4.552492   4.552976   9.121560   9.052741   7.396015
    48  H    2.623455   2.641168  13.311329  11.740223   9.309393
    49  H    5.256188   2.635306  10.835586  10.631649   8.935219
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246008   0.000000
     8  N    6.075326   6.894614   0.000000
     9  N    4.113247   4.072305   2.863210   0.000000
    10  N    2.831184   2.291812   7.570269   4.874440   0.000000
    11  C    6.389412   6.256947   1.449964   2.505323   7.347174
    12  C    7.317400   8.338516   1.458881   4.321662   8.987006
    13  C    8.504879   9.055805   2.478833   5.091484   9.926768
    14  C    5.548743   4.916980   2.514933   1.444487   6.094359
    15  C    8.681204   8.503484   2.828386   4.840947   9.696379
    16  C    4.887005   6.408099   1.383494   2.497967   6.693430
    17  C    3.630667   4.976422   2.485221   1.408850   5.208917
    18  C    7.853124   8.874402   2.488236   5.091594   9.563834
    19  C    3.619739   2.717398   4.216529   1.362731   3.676413
    20  C    2.375825   4.834690   3.738370   2.408795   4.468441
    21  C    2.396666   2.372710   5.107332   2.418180   2.475830
    22  C    1.239125   3.701178   4.993458   2.875382   2.989277
    23  C    3.011558   1.256874   6.510250   3.720398   1.378027
    24  C    4.145220   2.777660   8.915024   6.158146   1.437886
    25  C    4.743282   3.454712   9.541724   6.885879   2.481561
    26  C    5.289042   4.830159  10.564619   8.014335   3.480723
    27  C    5.323095   3.254357   9.365344   6.766110   3.195664
    28  C    6.270250   5.774494  11.348613   8.907909   4.703310
    29  C    6.286180   4.511119  10.217756   7.778704   4.479616
    30  C    6.706443   5.632304  11.179552   8.792814   5.098178
    31  H    6.679573   6.325131   2.104159   2.972002   7.547998
    32  H    7.293769   8.836925   2.095063   4.797451   9.225066
    33  H    8.561273   9.222135   2.868524   5.251278   9.991947
    34  H    9.443508  10.092361   3.420559   6.137975  10.959346
    35  H    6.060841   4.590481   3.429106   2.108749   6.146612
    36  H    5.924480   5.336444   2.939807   2.109951   6.417709
    37  H    8.987447   8.673878   3.227630   5.185853   9.962639
    38  H    9.554878   9.137525   3.833674   5.628502  10.424664
    39  H    7.247021   8.625857   2.745758   5.011300   9.123876
    40  H    8.823630   9.984338   3.432340   6.155678  10.635437
    41  H    8.160982   8.670475   2.815620   5.100937   9.598471
    42  H    4.546999   2.351043   4.819813   2.112630   3.955026
    43  H    3.589605   6.761940   3.888497   3.930923   6.170448
    44  H    2.098243   3.169754   7.526842   5.018970   0.997693
    45  H    4.436427   3.776620   9.604142   6.890647   2.075117
    46  H    4.922329   2.438234   9.062304   6.221281   2.091593
    47  H    5.309252   2.426408   8.700058   6.062171   3.121891
    48  H    6.920088   6.822223  12.212826   9.837479   5.573582
    49  H    6.956550   4.854116  10.296114   7.966533   5.247963
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.490727   0.000000
    13  C    2.869355   1.537136   0.000000
    14  C    1.555206   3.840344   4.212105   0.000000
    15  C    2.392320   2.518189   1.515158   3.666080   0.000000
    16  C    2.475421   2.467371   3.672566   2.846428   4.178634
    17  C    2.885027   3.831423   4.902623   2.462929   5.072396
    18  C    3.258242   1.530414   2.511013   4.716454   3.194355
    19  C    3.725202   5.672550   6.420553   2.433468   6.044560
    20  C    4.251573   4.955578   6.145904   3.719300   6.427734
    21  C    4.893439   6.536666   7.460144   3.724221   7.253145
    22  C    5.193717   6.311072   7.425709   4.311768   7.508986
    23  C    6.130483   7.951608   8.811393   4.848520   8.466629
    24  C    8.585755  10.343296  11.244763   7.286006  10.919067
    25  C    9.207656  10.932330  11.919462   8.034035  11.567988
    26  C   10.354319  11.917321  12.992896   9.242218  12.736596
    27  C    8.889936  10.733074  11.679940   7.790012  11.200208
    28  C   11.127428  12.655595  13.776853  10.116040  13.495631
    29  C    9.753114  11.524121  12.521355   8.781979  12.029527
    30  C   10.842735  12.463432  13.547700   9.898758  13.157756
    31  H    1.133072   2.884364   3.358201   2.226251   2.710681
    32  H    3.393326   1.134665   2.171719   4.530810   3.461616
    33  H    3.326927   2.180203   1.121095   4.384101   2.163147
    34  H    3.861706   2.176789   1.119165   5.279405   2.168340
    35  H    2.176300   4.655152   4.883325   1.126139   4.024268
    36  H    2.191583   4.136849   4.250958   1.129383   3.771103
    37  H    2.696277   2.852875   2.186375   4.077607   1.122771
    38  H    3.303571   3.500762   2.193413   4.333728   1.122923
    39  H    3.672039   2.190017   3.491388   4.950808   4.170183
    40  H    4.235005   2.165581   2.731820   5.725606   3.637792
    41  H    3.072890   2.197253   2.782377   4.567737   2.913441
    42  H    4.014608   6.247035   6.801908   2.607615   6.187414
    43  H    4.946069   4.631123   5.972904   4.930415   6.686922
    44  H    7.495239   8.893680   9.933503   6.350027   9.852504
    45  H    9.369899  11.020887  11.933509   8.051609  11.690870
    46  H    8.567271  10.514279  11.287280   7.181473  10.829068
    47  H    8.098182  10.081487  10.933200   6.962199  10.358070
    48  H   12.068100  13.492409  14.662181  11.087177  14.443367
    49  H    9.737861  11.560010  12.511640   8.849432  11.929924
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.493988   0.000000
    18  C    3.369200   4.604757   0.000000
    19  C    3.752708   2.400500   6.354001   0.000000
    20  C    2.511952   1.380303   5.604732   2.769261   0.000000
    21  C    4.323508   2.831887   7.157394   1.381735   2.473363
    22  C    3.904624   2.523386   6.907738   2.459633   1.499406
    23  C    5.799025   4.311219   8.523959   2.427585   3.887227
    24  C    8.095323   6.605372  10.880386   4.877237   5.897732
    25  C    8.754551   7.297390  11.277730   5.634308   6.559860
    26  C    9.679254   8.256005  12.211380   6.829272   7.358207
    27  C    8.742119   7.329213  10.951319   5.525888   6.784187
    28  C   10.511002   9.138091  12.798536   7.763337   8.261059
    29  C    9.633360   8.288373  11.579915   6.619712   7.735723
    30  C   10.481047   9.143468  12.493293   7.661502   8.422989
    31  H    3.095116   3.407344   3.094704   4.014136   4.669152
    32  H    2.532231   4.021762   2.162184   6.141022   4.947164
    33  H    3.824382   5.024214   3.451581   6.565304   6.222789
    34  H    4.570592   5.881548   2.597280   7.469397   7.074848
    35  H    3.881574   3.369991   5.338055   2.577424   4.508939
    36  H    3.216959   2.941741   5.273057   2.956774   4.129044
    37  H    4.606867   5.454858   2.962137   6.329893   6.783918
    38  H    5.128184   5.967238   4.221292   6.765037   7.332073
    39  H    3.202615   4.334043   1.116459   6.192131   5.119105
    40  H    4.276708   5.609472   1.116482   7.440846   6.564981
    41  H    3.885540   4.898413   1.115977   6.282047   5.986142
    42  H    4.609890   3.391275   6.909103   1.113427   3.881740
    43  H    2.541695   2.540872   5.208746   4.627785   1.937441
    44  H    6.512573   5.077548   9.455897   3.993831   4.114384
    45  H    8.690426   7.217153  11.629483   5.664979   6.391701
    46  H    8.373471   6.883633  11.100604   4.877713   6.373946
    47  H    8.195096   6.793566  10.335846   4.799523   6.437074
    48  H   11.317645   9.972125  13.610928   8.728951   9.012090
    49  H    9.842347   8.562305  11.516305   6.864449   8.152308
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449360   0.000000
    23  C    1.486101   2.589058   0.000000
    24  C    3.811220   4.414200   2.455542   0.000000
    25  C    4.581482   5.100871   3.290414   1.503617   0.000000
    26  C    5.663115   5.908083   4.505044   2.541656   1.409487
    27  C    4.712136   5.437711   3.466953   2.508043   1.397942
    28  C    6.659004   6.880786   5.561960   3.832611   2.447182
    29  C    5.848844   6.463568   4.736695   3.796581   2.429573
    30  C    6.728468   7.116951   5.646308   4.309926   2.806670
    31  H    5.150857   5.510778   6.295186   8.721953   9.171487
    32  H    6.843501   6.401201   8.309269  10.626575  11.262985
    33  H    7.573331   7.505342   8.929825  11.324988  12.121869
    34  H    8.488005   8.398217   9.848507  12.281877  12.905773
    35  H    3.954386   4.833899   4.808176   7.189670   7.860450
    36  H    4.169240   4.725129   5.247302   7.602367   8.518058
    37  H    7.533032   7.822580   8.700629  11.146077  11.661864
    38  H    8.025760   8.366235   9.178484  11.610636  12.325778
    39  H    6.811640   6.409409   8.175995  10.441711  10.751492
    40  H    8.232996   7.919833   9.617260  11.966196  12.366089
    41  H    7.197766   7.149605   8.469796  10.846064  11.179440
    42  H    2.161625   3.469889   2.602559   4.921050   5.668321
    43  H    4.398711   3.223802   5.767958   7.583895   8.178659
    44  H    2.644392   2.629513   2.056231   2.089244   2.900167
    45  H    4.525312   4.910187   3.315024   1.129027   2.156830
    46  H    4.064701   4.957276   2.604231   1.130162   2.143676
    47  H    4.206293   5.172048   2.966802   2.689063   2.156761
    48  H    7.569068   7.653784   6.528808   4.718180   3.443124
    49  H    6.279375   6.988820   5.258206   4.677327   3.428376
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418311   0.000000
    28  C    1.406027   2.804539   0.000000
    29  C    2.802467   1.389287   2.442308   0.000000
    30  C    2.420550   2.414999   1.403119   1.408115   0.000000
    31  H   10.310647   8.702216  10.958067   9.433582  10.545999
    32  H   12.169728  11.188141  12.946858  12.007349  12.862419
    33  H   13.194903  11.990204  14.069604  12.921977  13.933239
    34  H   13.956287  12.630831  14.692950  13.415830  14.430207
    35  H    9.143413   7.458903   9.958343   8.409158   9.618897
    36  H    9.733074   8.397431  10.710959   9.486930  10.589837
    37  H   12.822282  11.177119  13.478510  11.897252  13.038142
    38  H   13.537351  11.957579  14.334974  12.826077  13.994502
    39  H   11.595678  10.455112  12.128060  11.021852  11.849559
    40  H   13.274672  12.050393  13.849803  12.659206  13.550544
    41  H   12.173461  10.724154  12.706144  11.301316  12.288158
    42  H    6.976635   5.400832   7.885559   6.504264   7.670066
    43  H    8.788649   8.474169   9.619251   9.317557   9.857425
    44  H    3.563089   3.761233   4.767597   4.904958   5.321008
    45  H    2.629987   3.418953   4.026061   4.573203   4.808843
    46  H    3.325743   2.702892   4.494627   4.037344   4.766426
    47  H    3.414948   1.105531   3.909995   2.167203   3.422274
    48  H    2.178439   3.903449   1.098911   3.440826   2.179078
    49  H    3.901603   2.169782   3.433764   1.099176   2.173595
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.909850   0.000000
    33  H    4.079565   2.377021   0.000000
    34  H    4.151276   2.609094   1.813520   0.000000
    35  H    2.409840   5.474294   5.156650   5.889515   0.000000
    36  H    3.117960   4.686184   4.138567   5.360101   1.830982
    37  H    2.524109   3.915647   3.107410   2.483511   4.250509
    38  H    3.679623   4.308925   2.457455   2.604075   4.580021
    39  H    3.430568   2.512016   4.316009   3.657473   5.604334
    40  H    4.116799   2.460221   3.620472   2.352232   6.354226
    41  H    2.582187   3.112241   3.859465   2.878643   4.967442
    42  H    4.213924   6.842640   6.965255   7.851783   2.283356
    43  H    5.402547   4.216546   5.997233   6.718743   5.893277
    44  H    7.728036   9.022273   9.981227  10.940377   6.557639
    45  H    9.592198  11.213190  11.935611  12.981875   8.045489
    46  H    8.709140  10.879378  11.353050  12.345445   6.948773
    47  H    7.904542  10.610111  11.248597  11.894579   6.535310
    48  H   11.905057  13.729936  14.948082  15.563445  10.977340
    49  H    9.307552  12.127604  12.987399  13.366446   8.372726
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.440333   0.000000
    38  H    4.217941   1.838488   0.000000
    39  H    5.617755   3.930832   5.242345   0.000000
    40  H    6.182962   3.397001   4.503093   1.811990   0.000000
    41  H    5.239004   2.325571   3.933969   1.814620   1.814836
    42  H    3.071269   6.428874   6.792585   6.861018   7.997190
    43  H    5.234588   7.072931   7.627202   4.589083   5.945230
    44  H    6.675077  10.138204  10.633304   8.935086  10.494632
    45  H    8.266224  11.986972  12.367709  11.172823  12.694411
    46  H    7.438824  11.064075  11.439101  10.761684  12.200339
    47  H    7.567736  10.333461  11.069199   9.930397  11.446387
    48  H   11.675419  14.428220  15.305238  12.890248  14.640373
    49  H    9.623383  11.706639  12.714539  10.990489  12.586715
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.683907   0.000000
    43  H    5.905882   5.722951   0.000000
    44  H    9.592784   4.504422   5.626855   0.000000
    45  H   11.673470   5.787768   7.947530   2.363943   0.000000
    46  H   10.987188   4.673966   8.171196   2.970750   1.834499
    47  H   10.046095   4.516264   8.232674   3.869621   3.760007
    48  H   13.561379   8.910407  10.242464   5.510691   4.718008
    49  H   11.140649   6.650025   9.744377   5.732472   5.544808
                   46         47         48         49
    46  H    0.000000
    47  H    2.546488   0.000000
    48  H    5.434919   5.008892   0.000000
    49  H    4.766076   2.510079   4.343106   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.269837    1.740998   -0.668951
      2          9           0        7.263055   -1.520036    2.649834
      3          8           0       -5.241879   -1.890127   -0.886257
      4          8           0       -4.020738    2.235753    0.690253
      5          8           0       -1.399131    3.006019    0.646070
      6          8           0        1.037526    2.386157   -0.081105
      7          8           0        1.883905   -1.492918   -1.586097
      8          7           0       -4.544572    0.033750    0.383592
      9          7           0       -1.937750   -0.379799   -0.726103
     10          7           0        2.784031    0.608546   -1.424764
     11          6           0       -4.194336   -1.281397   -0.116525
     12          6           0       -5.868292    0.207700    0.971676
     13          6           0       -6.948840   -0.527844    0.162864
     14          6           0       -3.005768   -1.269276   -1.119435
     15          6           0       -6.496593   -1.924691   -0.211296
     16          6           0       -3.657992    1.094294    0.326350
     17          6           0       -2.253316    0.853034   -0.121621
     18          6           0       -5.925226   -0.231671    2.436558
     19          6           0       -0.651438   -0.654860   -1.082164
     20          6           0       -1.254762    1.783707    0.083254
     21          6           0        0.399706    0.219582   -0.883067
     22          6           0        0.173487    1.523273   -0.291577
     23          6           0        1.737074   -0.278416   -1.297722
     24          6           0        4.111346    0.158805   -1.746451
     25          6           0        4.945212   -0.258237   -0.566786
     26          6           0        5.996993    0.548330   -0.087348
     27          6           0        4.691594   -1.482097    0.059382
     28          6           0        6.787031    0.128714    0.997399
     29          6           0        5.457410   -1.915344    1.134529
     30          6           0        6.509602   -1.105778    1.603871
     31          1           0       -3.968951   -1.953403    0.767479
     32          1           0       -6.105055    1.316887    0.938336
     33          1           0       -7.170953    0.053334   -0.769740
     34          1           0       -7.886993   -0.581529    0.770744
     35          1           0       -2.613635   -2.322534   -1.190630
     36          1           0       -3.397877   -0.962779   -2.133248
     37          1           0       -6.413255   -2.579156    0.697190
     38          1           0       -7.187266   -2.396658   -0.960410
     39          1           0       -5.165771    0.317780    3.043034
     40          1           0       -6.938674    0.001440    2.842901
     41          1           0       -5.740963   -1.327612    2.538369
     42          1           0       -0.461713   -1.648022   -1.548374
     43          1           0       -2.329914    3.193607    0.864222
     44          1           0        2.698909    1.518269   -1.024078
     45          1           0        4.629593    1.003550   -2.287307
     46          1           0        4.030368   -0.722770   -2.448970
     47          1           0        3.859370   -2.104909   -0.317057
     48          1           0        7.607021    0.761511    1.364533
     49          1           0        5.252962   -2.879208    1.621721
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3631688      0.0548319      0.0530849
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.3749816722 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330548714315     A.U. after   13 cycles
             Convg  =    0.5545D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000001942    0.000086199    0.000083567
      2        9          -0.000041079    0.000035559   -0.000058010
      3        8          -0.000028080   -0.000026971   -0.000083170
      4        8           0.000001754    0.000054844    0.000018457
      5        8           0.000012842    0.000018839   -0.000005750
      6        8           0.000052676   -0.000072291   -0.000035159
      7        8           0.000005431   -0.000093490   -0.000009210
      8        7           0.000113556   -0.000109410   -0.000052333
      9        7           0.000012540   -0.000066953   -0.000002175
     10        7          -0.000150021    0.000080715   -0.000064183
     11        6           0.000032823   -0.000139290    0.000052821
     12        6           0.000235042   -0.000029406   -0.000093569
     13        6          -0.000047032    0.000098958   -0.000086385
     14        6          -0.000088950    0.000038017   -0.000008180
     15        6          -0.000073245    0.000032958    0.000037716
     16        6          -0.000188178    0.000170844    0.000083819
     17        6          -0.000063864   -0.000038135    0.000022795
     18        6           0.000021593   -0.000017061    0.000026326
     19        6           0.000082529    0.000002761   -0.000011160
     20        6          -0.000017848   -0.000019574   -0.000036332
     21        6           0.000088207    0.000016702   -0.000032022
     22        6           0.000027904    0.000110745    0.000078818
     23        6          -0.000027841    0.000039872    0.000068350
     24        6           0.000049983    0.000007617    0.000040778
     25        6           0.000092187   -0.000009848    0.000042205
     26        6          -0.000122139   -0.000005519    0.000050035
     27        6           0.000072356   -0.000009382   -0.000048081
     28        6          -0.000037315    0.000066666   -0.000008856
     29        6           0.000024061   -0.000044312   -0.000032406
     30        6          -0.000016039   -0.000063805   -0.000025173
     31        1          -0.000008669   -0.000032358   -0.000024405
     32        1           0.000048360    0.000027723   -0.000011857
     33        1           0.000006084    0.000012062    0.000014246
     34        1          -0.000021851    0.000010586    0.000011519
     35        1          -0.000008488    0.000022783    0.000015605
     36        1          -0.000013406    0.000004454    0.000011680
     37        1          -0.000007484   -0.000015740    0.000006088
     38        1          -0.000024130   -0.000001790    0.000000895
     39        1           0.000011043   -0.000009202    0.000032467
     40        1          -0.000011864   -0.000014059    0.000017564
     41        1           0.000007483    0.000010761    0.000024326
     42        1           0.000041472    0.000002410   -0.000013518
     43        1          -0.000041974   -0.000004603    0.000016337
     44        1           0.000029239   -0.000046212   -0.000001925
     45        1           0.000005041   -0.000014021   -0.000007204
     46        1          -0.000019213   -0.000030610   -0.000001856
     47        1          -0.000022986   -0.000049362   -0.000006781
     48        1          -0.000007902    0.000006221   -0.000009899
     49        1           0.000017332    0.000005107    0.000013189
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000235042 RMS     0.000054844

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000337563 RMS     0.000042894
 Search for a local minimum.
 Step number  25 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25
 DE= -1.40D-05 DEPred=-1.08D-05 R= 1.30D+00
 SS=  1.41D+00  RLast= 8.04D-02 DXNew= 4.2437D-01 2.4111D-01
 Trust test= 1.30D+00 RLast= 8.04D-02 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00107   0.00159   0.00288   0.00411   0.00588
     Eigenvalues ---    0.00831   0.00980   0.01096   0.01145   0.01281
     Eigenvalues ---    0.01377   0.01486   0.01575   0.01614   0.01625
     Eigenvalues ---    0.01719   0.01880   0.01955   0.02049   0.02103
     Eigenvalues ---    0.02146   0.02155   0.02156   0.02157   0.02164
     Eigenvalues ---    0.02187   0.02215   0.02268   0.02414   0.03100
     Eigenvalues ---    0.03424   0.03819   0.03968   0.04420   0.04480
     Eigenvalues ---    0.04796   0.04834   0.04952   0.05071   0.05324
     Eigenvalues ---    0.05495   0.05561   0.05759   0.05769   0.05989
     Eigenvalues ---    0.06057   0.06197   0.06339   0.06747   0.07990
     Eigenvalues ---    0.08108   0.08632   0.09565   0.10314   0.10464
     Eigenvalues ---    0.11654   0.12126   0.13529   0.14959   0.15330
     Eigenvalues ---    0.15507   0.15796   0.15979   0.15984   0.16000
     Eigenvalues ---    0.16018   0.16034   0.16136   0.17146   0.17782
     Eigenvalues ---    0.19732   0.20593   0.21473   0.22361   0.22599
     Eigenvalues ---    0.23456   0.23498   0.23655   0.24078   0.24527
     Eigenvalues ---    0.24718   0.24950   0.24984   0.25025   0.25083
     Eigenvalues ---    0.25138   0.25224   0.25487   0.27888   0.28178
     Eigenvalues ---    0.28755   0.29678   0.29979   0.31190   0.32037
     Eigenvalues ---    0.32830   0.33289   0.33700   0.33864   0.33913
     Eigenvalues ---    0.33925   0.33967   0.34098   0.34140   0.34218
     Eigenvalues ---    0.34234   0.34256   0.34262   0.34359   0.34751
     Eigenvalues ---    0.35123   0.35285   0.35341   0.35545   0.35865
     Eigenvalues ---    0.37848   0.38753   0.39685   0.40302   0.42154
     Eigenvalues ---    0.42591   0.42977   0.43433   0.44031   0.45075
     Eigenvalues ---    0.46448   0.46630   0.48003   0.48380   0.50861
     Eigenvalues ---    0.52225   0.53325   0.56763   0.57319   0.65061
     Eigenvalues ---    0.70838   0.76273   0.82675   0.91468   0.99476
     Eigenvalues ---    1.052481000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-7.80069399D-07.
 DIIS coeffs:      0.85787      0.57165     -0.22606     -0.19683     -0.00663
 Iteration  1 RMS(Cart)=  0.00429321 RMS(Int)=  0.00000497
 Iteration  2 RMS(Cart)=  0.00000974 RMS(Int)=  0.00000198
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000198
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55998   0.00012   0.00009   0.00003   0.00012   2.56010
    R2        2.55870   0.00007  -0.00001   0.00003   0.00002   2.55873
    R3        2.71252  -0.00009   0.00000  -0.00023  -0.00023   2.71229
    R4        2.69316  -0.00005  -0.00008  -0.00010  -0.00018   2.69298
    R5        2.36551   0.00006   0.00001   0.00001   0.00002   2.36553
    R6        3.68697   0.00002  -0.00026   0.00048   0.00022   3.68719
    R7        2.55753   0.00000   0.00010   0.00004   0.00014   2.55767
    R8        1.84104  -0.00003   0.00005  -0.00010  -0.00004   1.84100
    R9        2.34161  -0.00009   0.00003  -0.00007  -0.00004   2.34156
   R10        3.96510   0.00002  -0.00020   0.00065   0.00045   3.96556
   R11        2.37515   0.00009  -0.00007   0.00010   0.00002   2.37517
   R12        2.74004   0.00015  -0.00004   0.00012   0.00009   2.74012
   R13        2.75689   0.00021   0.00010   0.00018   0.00028   2.75716
   R14        2.61442   0.00034  -0.00015   0.00036   0.00021   2.61463
   R15        2.72968  -0.00012   0.00013  -0.00019  -0.00006   2.72962
   R16        2.66234  -0.00001   0.00007  -0.00006   0.00001   2.66235
   R17        2.57519  -0.00010   0.00011  -0.00012  -0.00002   2.57517
   R18        2.60409   0.00008  -0.00023   0.00006  -0.00017   2.60393
   R19        2.71721   0.00002   0.00001  -0.00003  -0.00002   2.71719
   R20        1.88537  -0.00003   0.00005  -0.00017  -0.00012   1.88525
   R21        2.93891   0.00001  -0.00001  -0.00011  -0.00012   2.93879
   R22        2.14120   0.00003  -0.00006   0.00006   0.00000   2.14119
   R23        2.90477  -0.00014  -0.00003  -0.00035  -0.00038   2.90438
   R24        2.89206  -0.00010  -0.00015  -0.00023  -0.00038   2.89168
   R25        2.14421   0.00003  -0.00001   0.00004   0.00003   2.14423
   R26        2.86323   0.00005   0.00001   0.00000   0.00001   2.86325
   R27        2.11856   0.00002   0.00000   0.00000   0.00000   2.11856
   R28        2.11491  -0.00002   0.00000  -0.00005  -0.00006   2.11486
   R29        2.12809  -0.00002   0.00002  -0.00005  -0.00003   2.12807
   R30        2.13422   0.00001   0.00001  -0.00005  -0.00004   2.13418
   R31        2.12173   0.00000  -0.00002  -0.00002  -0.00004   2.12169
   R32        2.12202  -0.00001  -0.00001  -0.00004  -0.00006   2.12196
   R33        2.82323   0.00006   0.00000   0.00004   0.00003   2.82326
   R34        2.60839  -0.00001   0.00000  -0.00003  -0.00003   2.60836
   R35        2.10980  -0.00002  -0.00001  -0.00003  -0.00004   2.10977
   R36        2.10985  -0.00002  -0.00002  -0.00004  -0.00006   2.10979
   R37        2.10889  -0.00002   0.00001  -0.00005  -0.00005   2.10884
   R38        2.61110   0.00002  -0.00005   0.00002  -0.00003   2.61107
   R39        2.10407  -0.00001   0.00004  -0.00004   0.00000   2.10407
   R40        2.83347  -0.00004   0.00011  -0.00001   0.00010   2.83357
   R41        2.73889   0.00002  -0.00002   0.00001   0.00000   2.73889
   R42        2.80832   0.00014   0.00003   0.00008   0.00011   2.80843
   R43        2.84143   0.00003  -0.00001   0.00005   0.00004   2.84147
   R44        2.13355  -0.00001   0.00029  -0.00025   0.00004   2.13359
   R45        2.13570   0.00003  -0.00019   0.00016  -0.00003   2.13567
   R46        2.66354   0.00017   0.00014   0.00011   0.00025   2.66380
   R47        2.64173   0.00010  -0.00007   0.00009   0.00003   2.64175
   R48        2.65701   0.00010   0.00004   0.00002   0.00006   2.65707
   R49        2.62537   0.00004  -0.00017   0.00012  -0.00004   2.62533
   R50        2.08915   0.00002  -0.00008   0.00005  -0.00003   2.08912
   R51        2.65151   0.00010  -0.00009   0.00014   0.00005   2.65156
   R52        2.07664   0.00001   0.00002  -0.00001   0.00001   2.07665
   R53        2.66095   0.00008   0.00006  -0.00002   0.00004   2.66100
   R54        2.07714  -0.00001   0.00001  -0.00004  -0.00003   2.07711
    A1        1.98103  -0.00002  -0.00009  -0.00009  -0.00018   1.98085
    A2        1.94866  -0.00001   0.00023   0.00002   0.00025   1.94890
    A3        2.05596  -0.00004  -0.00014   0.00018   0.00003   2.05600
    A4        2.12496  -0.00009   0.00005  -0.00026  -0.00022   2.12474
    A5        2.10219   0.00013   0.00011   0.00006   0.00016   2.10235
    A6        2.08296   0.00007  -0.00010   0.00012   0.00002   2.08298
    A7        2.09725  -0.00009   0.00001  -0.00019  -0.00018   2.09707
    A8        2.09458   0.00002   0.00000   0.00005   0.00004   2.09462
    A9        2.11839   0.00008   0.00048  -0.00009   0.00037   2.11876
   A10        2.07721  -0.00007   0.00011   0.00024   0.00033   2.07755
   A11        2.04183   0.00000  -0.00021   0.00043   0.00020   2.04203
   A12        1.97505   0.00001  -0.00013   0.00022   0.00009   1.97514
   A13        1.78773  -0.00001  -0.00001  -0.00008  -0.00010   1.78764
   A14        1.88812  -0.00001  -0.00005  -0.00008  -0.00013   1.88798
   A15        1.98227   0.00002   0.00010  -0.00024  -0.00015   1.98212
   A16        1.89324   0.00001   0.00002   0.00023   0.00025   1.89349
   A17        1.93448  -0.00001   0.00007  -0.00007   0.00001   1.93449
   A18        1.94838  -0.00001  -0.00003  -0.00004  -0.00008   1.94830
   A19        1.96640   0.00001   0.00001   0.00000   0.00002   1.96642
   A20        1.86925   0.00003   0.00024   0.00021   0.00044   1.86970
   A21        1.91784  -0.00002  -0.00021  -0.00008  -0.00029   1.91755
   A22        1.88139   0.00000  -0.00001  -0.00003  -0.00004   1.88135
   A23        1.87655  -0.00001   0.00002  -0.00005  -0.00003   1.87651
   A24        1.94042   0.00000  -0.00006   0.00003  -0.00003   1.94039
   A25        1.90596   0.00000  -0.00002  -0.00001  -0.00003   1.90592
   A26        1.90331  -0.00002  -0.00003  -0.00009  -0.00012   1.90319
   A27        1.90883   0.00000   0.00003   0.00009   0.00012   1.90895
   A28        1.91783   0.00002   0.00002   0.00000   0.00003   1.91786
   A29        1.88665   0.00000   0.00006  -0.00002   0.00004   1.88669
   A30        1.97607   0.00004  -0.00005  -0.00016  -0.00020   1.97587
   A31        1.91312  -0.00003   0.00000  -0.00005  -0.00005   1.91307
   A32        1.91137  -0.00002   0.00015  -0.00004   0.00011   1.91148
   A33        1.87507  -0.00001  -0.00004   0.00007   0.00003   1.87510
   A34        1.89195   0.00001  -0.00006   0.00014   0.00008   1.89202
   A35        1.89438   0.00000  -0.00001   0.00005   0.00004   1.89442
   A36        1.93626   0.00008  -0.00009   0.00021   0.00012   1.93638
   A37        1.90922  -0.00003  -0.00004  -0.00006  -0.00010   1.90912
   A38        1.80879  -0.00005  -0.00002  -0.00015  -0.00017   1.80862
   A39        1.93877   0.00000   0.00005   0.00002   0.00007   1.93884
   A40        1.94834   0.00000   0.00005  -0.00002   0.00003   1.94837
   A41        1.91819   0.00000   0.00004  -0.00001   0.00003   1.91822
   A42        2.09588   0.00006   0.00010  -0.00005   0.00005   2.09593
   A43        2.10237  -0.00002  -0.00007   0.00002  -0.00005   2.10231
   A44        2.08419  -0.00004  -0.00003   0.00005   0.00002   2.08421
   A45        2.07209   0.00001   0.00002   0.00002   0.00004   2.07214
   A46        2.08479  -0.00001   0.00001  -0.00005  -0.00003   2.08476
   A47        2.12562   0.00000  -0.00003   0.00004   0.00000   2.12563
   A48        1.93196  -0.00003   0.00004  -0.00021  -0.00017   1.93179
   A49        1.89884  -0.00001  -0.00005   0.00001  -0.00004   1.89880
   A50        1.94241  -0.00001  -0.00004  -0.00002  -0.00006   1.94235
   A51        1.89336   0.00002   0.00003   0.00008   0.00011   1.89348
   A52        1.89803   0.00003   0.00000   0.00013   0.00012   1.89816
   A53        1.89834   0.00001   0.00003   0.00001   0.00004   1.89838
   A54        2.15639   0.00001   0.00000   0.00005   0.00005   2.15643
   A55        2.03789  -0.00005   0.00008  -0.00016  -0.00008   2.03780
   A56        2.08887   0.00004  -0.00008   0.00012   0.00004   2.08890
   A57        2.20621   0.00002  -0.00004   0.00008   0.00004   2.20624
   A58        1.94168  -0.00001   0.00010  -0.00012  -0.00001   1.94167
   A59        2.13516  -0.00001  -0.00005   0.00003  -0.00002   2.13514
   A60        2.10519  -0.00003   0.00000  -0.00007  -0.00007   2.10512
   A61        2.01787   0.00004  -0.00002   0.00002   0.00000   2.01786
   A62        2.16007  -0.00001   0.00003   0.00005   0.00008   2.16014
   A63        2.09531   0.00003   0.00000  -0.00002  -0.00002   2.09529
   A64        2.19797  -0.00004  -0.00006   0.00002  -0.00004   2.19793
   A65        1.98989   0.00001   0.00006   0.00000   0.00006   1.98994
   A66        2.10835   0.00001  -0.00003  -0.00002  -0.00005   2.10830
   A67        2.08628  -0.00002   0.00008  -0.00009  -0.00001   2.08627
   A68        2.08719   0.00001  -0.00004   0.00012   0.00008   2.08727
   A69        2.00773   0.00004  -0.00008   0.00003  -0.00006   2.00767
   A70        1.87221  -0.00001   0.00020  -0.00007   0.00013   1.87234
   A71        1.89326   0.00001  -0.00009   0.00020   0.00011   1.89337
   A72        1.90583  -0.00003   0.00027  -0.00020   0.00007   1.90590
   A73        1.88711  -0.00001  -0.00027   0.00008  -0.00019   1.88692
   A74        1.89520   0.00000  -0.00001  -0.00005  -0.00006   1.89514
   A75        2.11997  -0.00002  -0.00016   0.00014  -0.00002   2.11995
   A76        2.08705   0.00002   0.00019  -0.00017   0.00002   2.08707
   A77        2.07602   0.00000  -0.00003   0.00003   0.00000   2.07602
   A78        2.10373   0.00001   0.00013  -0.00002   0.00011   2.10384
   A79        2.07237   0.00002  -0.00014   0.00010  -0.00004   2.07233
   A80        2.10707  -0.00003   0.00001  -0.00008  -0.00007   2.10700
   A81        2.11724   0.00000   0.00000   0.00002   0.00002   2.11725
   A82        2.06833   0.00003   0.00010   0.00003   0.00013   2.06846
   A83        2.09761  -0.00003  -0.00009  -0.00005  -0.00014   2.09747
   A84        2.07709   0.00001  -0.00004   0.00007   0.00003   2.07712
   A85        2.10038   0.00000   0.00000   0.00001   0.00001   2.10039
   A86        2.10571  -0.00001   0.00004  -0.00008  -0.00004   2.10567
   A87        2.08352   0.00002   0.00007  -0.00004   0.00003   2.08355
   A88        2.11057  -0.00003  -0.00005  -0.00003  -0.00007   2.11049
   A89        2.08910   0.00001  -0.00002   0.00007   0.00004   2.08914
   A90        2.08639  -0.00003   0.00001  -0.00008  -0.00006   2.08633
   A91        2.09138   0.00003  -0.00001   0.00007   0.00006   2.09144
   A92        2.10541   0.00000  -0.00001   0.00001   0.00000   2.10542
    D1       -0.91983   0.00001  -0.00049   0.00056   0.00007  -0.91976
    D2       -3.06078  -0.00001  -0.00053   0.00079   0.00026  -3.06051
    D3        1.17836   0.00002  -0.00058   0.00093   0.00035   1.17871
    D4        1.02021   0.00000   0.00032  -0.00013   0.00019   1.02040
    D5       -1.12460  -0.00003   0.00035  -0.00026   0.00009  -1.12451
    D6        3.11342   0.00001   0.00033  -0.00014   0.00019   3.11361
    D7       -0.05133   0.00000  -0.00054  -0.00066  -0.00120  -0.05253
    D8        3.10771  -0.00002  -0.00082  -0.00068  -0.00150   3.10621
    D9        0.77878  -0.00001   0.00045  -0.00065  -0.00021   0.77857
   D10        2.80754   0.00000   0.00040  -0.00077  -0.00037   2.80717
   D11       -1.31648   0.00000   0.00058  -0.00085  -0.00027  -1.31675
   D12       -2.37587  -0.00001   0.00066  -0.00273  -0.00207  -2.37794
   D13       -0.34711   0.00000   0.00061  -0.00285  -0.00223  -0.34935
   D14        1.81205   0.00000   0.00079  -0.00293  -0.00214   1.80991
   D15       -0.72102   0.00001  -0.00031   0.00054   0.00023  -0.72079
   D16        1.44676  -0.00001  -0.00061   0.00040  -0.00020   1.44656
   D17       -2.77659   0.00000  -0.00042   0.00047   0.00005  -2.77654
   D18        2.43345   0.00002  -0.00052   0.00259   0.00207   2.43552
   D19       -1.68195  -0.00001  -0.00081   0.00245   0.00164  -1.68031
   D20        0.37788   0.00000  -0.00063   0.00252   0.00189   0.37977
   D21        3.06387   0.00001  -0.00049   0.00193   0.00144   3.06530
   D22       -0.11930   0.00002  -0.00066   0.00258   0.00192  -0.11738
   D23       -0.09113   0.00000  -0.00028  -0.00020  -0.00048  -0.09161
   D24        3.00890   0.00002  -0.00045   0.00045   0.00000   3.00890
   D25       -0.65709  -0.00002  -0.00016  -0.00001  -0.00018  -0.65727
   D26       -2.75030  -0.00002  -0.00008   0.00004  -0.00004  -2.75035
   D27        1.45640   0.00001  -0.00016   0.00003  -0.00013   1.45627
   D28        2.62330  -0.00002   0.00072   0.00013   0.00084   2.62415
   D29        0.53009  -0.00002   0.00080   0.00018   0.00098   0.53107
   D30       -1.54639   0.00001   0.00071   0.00017   0.00089  -1.54550
   D31        0.19738  -0.00001   0.00019  -0.00038  -0.00019   0.19719
   D32       -2.98315   0.00000   0.00036  -0.00016   0.00020  -2.98295
   D33       -3.08280  -0.00001  -0.00068  -0.00054  -0.00123  -3.08403
   D34        0.01985  -0.00001  -0.00051  -0.00032  -0.00084   0.01902
   D35        3.00365   0.00000  -0.00032   0.00006  -0.00026   3.00339
   D36       -0.14792   0.00000  -0.00051   0.00011  -0.00040  -0.14832
   D37        0.00179   0.00000   0.00058   0.00020   0.00077   0.00256
   D38        3.13341   0.00000   0.00038   0.00025   0.00063   3.13404
   D39       -0.12117   0.00002   0.00053   0.00170   0.00223  -0.11894
   D40        3.07675   0.00003   0.00029   0.00159   0.00189   3.07864
   D41       -2.93278  -0.00003  -0.00058  -0.00040  -0.00098  -2.93376
   D42        0.26513  -0.00002  -0.00081  -0.00050  -0.00132   0.26382
   D43       -1.50635  -0.00005  -0.00146  -0.00301  -0.00447  -1.51081
   D44        2.65307  -0.00003  -0.00189  -0.00273  -0.00462   2.64846
   D45        0.60900  -0.00003  -0.00194  -0.00274  -0.00467   0.60432
   D46        1.31165  -0.00002  -0.00031  -0.00099  -0.00130   1.31035
   D47       -0.81212   0.00000  -0.00074  -0.00071  -0.00145  -0.81357
   D48       -2.85620   0.00000  -0.00079  -0.00072  -0.00150  -2.85770
   D49        2.85911   0.00002  -0.00031   0.00163   0.00131   2.86042
   D50       -1.30926   0.00001  -0.00037   0.00152   0.00114  -1.30812
   D51        0.73469   0.00002  -0.00043   0.00168   0.00125   0.73594
   D52        0.72305   0.00001  -0.00020   0.00154   0.00135   0.72440
   D53        2.83787  -0.00001  -0.00025   0.00143   0.00118   2.83904
   D54       -1.40137   0.00000  -0.00031   0.00159   0.00128  -1.40009
   D55       -1.41348   0.00000  -0.00035   0.00147   0.00112  -1.41236
   D56        0.70133  -0.00002  -0.00041   0.00136   0.00095   0.70228
   D57        2.74528  -0.00001  -0.00047   0.00152   0.00105   2.74634
   D58        0.78445  -0.00002   0.00015  -0.00019  -0.00004   0.78441
   D59       -1.32334  -0.00002   0.00017  -0.00031  -0.00014  -1.32348
   D60        2.90172  -0.00001   0.00012  -0.00022  -0.00010   2.90162
   D61       -1.41036  -0.00002   0.00032  -0.00010   0.00022  -1.41015
   D62        2.76503  -0.00002   0.00033  -0.00022   0.00011   2.76515
   D63        0.70691   0.00000   0.00028  -0.00013   0.00015   0.70706
   D64        2.83271   0.00001   0.00041   0.00002   0.00044   2.83315
   D65        0.72493   0.00001   0.00043  -0.00010   0.00033   0.72526
   D66       -1.33320   0.00002   0.00038  -0.00001   0.00037  -1.33283
   D67        0.98711   0.00002   0.00046   0.00096   0.00142   0.98853
   D68        3.06599   0.00002   0.00049   0.00094   0.00143   3.06742
   D69       -1.12583   0.00002   0.00047   0.00095   0.00142  -1.12441
   D70       -3.11157   0.00000   0.00027   0.00084   0.00111  -3.11046
   D71       -1.03268   0.00000   0.00030   0.00082   0.00112  -1.03156
   D72        1.05868   0.00000   0.00028   0.00083   0.00111   1.05979
   D73       -1.06843  -0.00001   0.00015   0.00074   0.00089  -1.06754
   D74        1.01046  -0.00001   0.00018   0.00072   0.00090   1.01135
   D75        3.10182  -0.00002   0.00016   0.00073   0.00089   3.10271
   D76       -0.94459  -0.00002  -0.00014  -0.00017  -0.00032  -0.94490
   D77        1.18305   0.00000  -0.00023  -0.00009  -0.00032   1.18274
   D78       -2.95246  -0.00001  -0.00010  -0.00010  -0.00020  -2.95266
   D79        1.16151  -0.00001  -0.00019  -0.00011  -0.00030   1.16121
   D80       -2.99404   0.00000  -0.00027  -0.00003  -0.00030  -2.99434
   D81       -0.84637   0.00000  -0.00014  -0.00004  -0.00019  -0.84655
   D82       -3.05334  -0.00001  -0.00008  -0.00009  -0.00016  -3.05350
   D83       -0.92570   0.00001  -0.00016   0.00000  -0.00016  -0.92586
   D84        1.22197   0.00000  -0.00003  -0.00002  -0.00005   1.22192
   D85       -2.96352   0.00001   0.00006  -0.00019  -0.00014  -2.96366
   D86        0.21797   0.00000  -0.00012  -0.00042  -0.00054   0.21743
   D87        0.21980  -0.00001   0.00022  -0.00084  -0.00062   0.21918
   D88       -2.88190  -0.00002   0.00004  -0.00107  -0.00102  -2.88292
   D89        3.13973   0.00000  -0.00032   0.00007  -0.00024   3.13949
   D90       -0.02111   0.00001   0.00000   0.00010   0.00009  -0.02101
   D91       -0.04203   0.00001  -0.00014   0.00030   0.00016  -0.04187
   D92        3.08031   0.00002   0.00018   0.00032   0.00050   3.08081
   D93       -0.02224   0.00000  -0.00010   0.00018   0.00008  -0.02216
   D94        3.10792   0.00000  -0.00014   0.00034   0.00020   3.10812
   D95        3.12960   0.00000   0.00010   0.00012   0.00022   3.12982
   D96       -0.02342   0.00000   0.00006   0.00029   0.00035  -0.02308
   D97       -0.00896   0.00001   0.00078   0.00020   0.00098  -0.00799
   D98        3.12660   0.00000   0.00071   0.00027   0.00097   3.12757
   D99       -3.13394   0.00000   0.00051   0.00018   0.00068  -3.13325
   D100       0.00163  -0.00001   0.00044   0.00024   0.00068   0.00231
   D101      -3.12848  -0.00001  -0.00046  -0.00030  -0.00077  -3.12925
   D102       0.01955   0.00001  -0.00039  -0.00038  -0.00076   0.01879
   D103       0.02550  -0.00001  -0.00042  -0.00048  -0.00090   0.02460
   D104      -3.10965   0.00000  -0.00034  -0.00056  -0.00090  -3.11054
   D105      -0.20048   0.00001  -0.00011   0.00084   0.00073  -0.19975
   D106       2.88551   0.00001   0.00012   0.00094   0.00106   2.88657
   D107       2.92928   0.00002  -0.00015   0.00101   0.00086   2.93014
   D108      -0.26791   0.00001   0.00007   0.00111   0.00119  -0.26673
   D109      -1.84984   0.00001  -0.00362  -0.00083  -0.00446  -1.85430
   D110       1.31058   0.00002  -0.00357  -0.00081  -0.00437   1.30621
   D111       0.25561   0.00000  -0.00323  -0.00105  -0.00428   0.25133
   D112      -2.86715   0.00001  -0.00317  -0.00102  -0.00419  -2.87134
   D113       2.31465  -0.00002  -0.00325  -0.00117  -0.00442   2.31024
   D114      -0.80810  -0.00002  -0.00319  -0.00114  -0.00433  -0.81243
   D115       0.02017   0.00002   0.00028   0.00024   0.00052   0.02069
   D116      -3.11542  -0.00001   0.00006  -0.00040  -0.00035  -3.11577
   D117      -3.14014   0.00001   0.00022   0.00021   0.00043  -3.13971
   D118       0.00745  -0.00002   0.00000  -0.00043  -0.00043   0.00702
   D119       3.11829   0.00000   0.00003   0.00024   0.00027   3.11856
   D120      -0.02741   0.00002   0.00031   0.00051   0.00082  -0.02659
   D121      -0.00494   0.00001   0.00009   0.00026   0.00036  -0.00459
   D122       3.13254   0.00003   0.00037   0.00054   0.00090   3.13344
   D123      -3.14135  -0.00001  -0.00027  -0.00025  -0.00052   3.14132
   D124       0.00333  -0.00001   0.00003  -0.00039  -0.00036   0.00298
   D125      -0.00565   0.00002  -0.00005   0.00038   0.00033  -0.00532
   D126       3.13903   0.00002   0.00025   0.00024   0.00049   3.13952
   D127       0.00067   0.00000  -0.00013  -0.00005  -0.00018   0.00049
   D128      -3.14075   0.00000  -0.00003  -0.00030  -0.00033  -3.14109
   D129      -3.13674  -0.00002  -0.00041  -0.00033  -0.00074  -3.13748
   D130       0.00502  -0.00002  -0.00031  -0.00058  -0.00089   0.00413
   D131      -3.14084   0.00001   0.00038   0.00015   0.00053  -3.14031
   D132       0.00128  -0.00001   0.00001  -0.00016  -0.00015   0.00113
   D133      -0.00235   0.00001   0.00008   0.00029   0.00037  -0.00198
   D134       3.13978  -0.00001  -0.00029  -0.00002  -0.00031   3.13946
   D135      -3.13986  -0.00002  -0.00029  -0.00032  -0.00061  -3.14047
   D136       0.00120   0.00000   0.00008   0.00000   0.00008   0.00127
   D137       0.00156  -0.00001  -0.00039  -0.00007  -0.00046   0.00111
   D138      -3.14056   0.00000  -0.00002   0.00024   0.00023  -3.14034
         Item               Value     Threshold  Converged?
 Maximum Force            0.000338     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.021231     0.001800     NO 
 RMS     Displacement     0.004293     0.001200     NO 
 Predicted change in Energy=-1.077067D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.172862    1.281501    1.574887
      2          9           0       -7.271013   -0.090430   -2.846363
      3          8           0        5.297373   -2.090116   -0.150523
      4          8           0        4.105978    2.306818    0.355522
      5          8           0        1.496166    2.983118    0.801714
      6          8           0       -0.936037    2.109951    1.217023
      7          8           0       -1.808023   -2.025699    0.809993
      8          7           0        4.605989    0.204824   -0.385765
      9          7           0        2.012403   -0.658116    0.466917
     10          7           0       -2.682796   -0.077428    1.641228
     11          6           0        4.245784   -1.191852   -0.534346
     12          6           0        5.922105    0.622032   -0.857503
     13          6           0        7.005388   -0.407082   -0.497523
     14          6           0        3.074840   -1.633603    0.388806
     15          6           0        6.539725   -1.818207   -0.793512
     16          6           0        3.734335    1.126499    0.166586
     17          6           0        2.334233    0.713376    0.484540
     18          6           0        5.948437    0.900145   -2.361999
     19          6           0        0.728948   -1.059967    0.686628
     20          6           0        1.344957    1.639207    0.747893
     21          6           0       -0.313584   -0.186653    0.930747
     22          6           0       -0.080098    1.242413    0.993149
     23          6           0       -1.650067   -0.813555    1.102432
     24          6           0       -4.009765   -0.619546    1.754126
     25          6           0       -4.872892   -0.448142    0.534878
     26          6           0       -5.925736    0.488675    0.504517
     27          6           0       -4.646088   -1.247765   -0.589153
     28          6           0       -6.742781    0.614432   -0.632860
     29          6           0       -5.438937   -1.138540   -1.724722
     30          6           0       -6.491746   -0.203639   -1.744866
     31          1           0        3.995912   -1.384688   -1.622569
     32          1           0        6.175337    1.592227   -0.326377
     33          1           0        7.251312   -0.317556    0.592594
     34          1           0        7.932279   -0.181479   -1.082707
     35          1           0        2.669816   -2.601681   -0.019770
     36          1           0        3.488192   -1.824928    1.422242
     37          1           0        6.431620   -1.984472   -1.898608
     38          1           0        7.236147   -2.583861   -0.358013
     39          1           0        5.187621    1.670624   -2.633956
     40          1           0        6.958551    1.286940   -2.638637
     41          1           0        5.745850   -0.027055   -2.949031
     42          1           0        0.534043   -2.155689    0.653128
     43          1           0        2.425643    3.245826    0.674645
     44          1           0       -2.592513    0.914524    1.697308
     45          1           0       -4.504944   -0.113683    2.633699
     46          1           0       -3.927629   -1.725078    1.973866
     47          1           0       -3.813582   -1.974588   -0.560470
     48          1           0       -7.563077    1.345505   -0.649057
     49          1           0       -5.255215   -1.770839   -2.604836
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757686   0.000000
     3  O   12.079368  13.008867   0.000000
     4  O   10.401571  12.059634   4.583507   0.000000
     5  O    7.893496   9.980911   6.410432   2.732689   0.000000
     6  O    5.314012   7.841217   7.639775   5.118873   2.617349
     7  O    5.529417   6.852624   7.170313   7.345247   6.000498
     8  N   11.008497  12.132802   2.408340   2.284272   4.335899
     9  N    8.484590   9.873292   3.636329   3.631295   3.692854
    10  N    3.745884   6.417973   8.422849   7.309249   5.247423
    11  C   10.913960  11.798100   1.435283   3.612770   5.174537
    12  C   12.354742  13.361194   2.871560   2.758306   5.283622
    13  C   13.446652  14.471797   2.422876   4.061960   6.597954
    14  C    9.768552  10.949172   2.332152   4.073238   4.896612
    15  C   13.297645  14.068968   1.425064   4.925367   7.143875
    16  C   10.007991  11.475036   3.590301   1.251786   2.976545
    17  C    8.595481  10.198125   4.128326   2.386375   2.440222
    18  C   12.750310  13.265357   3.775735   3.571877   5.845560
    19  C    7.342101   8.798942   4.757367   4.780084   4.116844
    20  C    7.571623   9.494485   5.507867   2.867559   1.353461
    21  C    6.074663   7.917173   6.022887   5.106938   3.652299
    22  C    6.120598   8.259999   6.428914   4.366091   2.356121
    23  C    5.006810   6.907309   7.174011   6.589890   4.940034
    24  C    2.885324   5.663938   9.613172   8.739850   6.648424
    25  C    2.400668   4.160736  10.324735   9.393726   7.239451
    26  C    1.354746   3.656983  11.534185  10.196231   7.835509
    27  C    3.662143   3.650294   9.988713   9.493478   7.586973
    28  C    2.375697   2.382321  12.349597  11.024365   8.691888
    29  C    4.157242   2.390212  10.892748  10.358731   8.453792
    30  C    3.650765   1.354019  12.045084  11.091698   8.969237
    31  H   10.988005  11.406856   2.087665   4.189532   5.586019
    32  H   12.497575  13.783540   3.789643   2.293006   5.010171
    33  H   13.554716  14.925680   2.740816   4.103251   6.637762
    34  H   14.427686  15.305517   3.384463   4.785468   7.415475
    35  H    9.788513  10.635605   2.680084   5.128037   5.765611
    36  H   10.149343  11.704271   2.411857   4.311714   5.241233
    37  H   13.476079  13.865344   2.086499   5.376327   7.505158
    38  H   14.088245  14.928723   2.011387   5.850284   8.079827
    39  H   12.121317  12.584275   4.508065   3.242171   5.210883
    40  H   13.790859  14.297579   4.511621   4.259379   6.674630
    41  H   12.815376  13.017422   3.505568   4.365343   6.417869
    42  H    7.592528   8.799467   4.831094   5.723745   5.230209
    43  H    8.865850  10.842197   6.115555   1.951179   0.974213
    44  H    3.601188   6.598730   8.642491   6.971991   4.668882
    45  H    2.418589   6.138628  10.379962   9.230216   6.997118
    46  H    3.773563   6.089737   9.473487   9.133130   7.277266
    47  H    4.552809   4.552931   9.120905   9.049248   7.391063
    48  H    2.623494   2.641092  13.320781  11.751602   9.319678
    49  H    5.256324   2.635441  10.838944  10.631224   8.932291
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246132   0.000000
     8  N    6.075565   6.895260   0.000000
     9  N    4.113168   4.072301   2.863289   0.000000
    10  N    2.831209   2.291711   7.570650   4.874535   0.000000
    11  C    6.389090   6.257086   1.450010   2.505074   7.347128
    12  C    7.317901   8.339418   1.459027   4.321879   8.987615
    13  C    8.505372   9.055701   2.478716   5.091470   9.926925
    14  C    5.548628   4.916654   2.514794   1.444455   6.094310
    15  C    8.680996   8.502892   2.828117   4.840572   9.696038
    16  C    4.887021   6.408436   1.383603   2.498020   6.693548
    17  C    3.630650   4.976619   2.485343   1.408856   5.209019
    18  C    7.852962   8.876079   2.488201   5.091495   9.564500
    19  C    3.619651   2.717366   4.216772   1.362723   3.676498
    20  C    2.375840   4.834943   3.738578   2.408760   4.468521
    21  C    2.396621   2.372766   5.107706   2.418187   2.475859
    22  C    1.239102   3.701328   4.993736   2.875324   2.989318
    23  C    3.011620   1.256887   6.510765   3.720446   1.377938
    24  C    4.145653   2.777827   8.915712   6.158319   1.437875
    25  C    4.744258   3.458005   9.545844   6.888831   2.481524
    26  C    5.294648   4.834352  10.573098   8.020635   3.482707
    27  C    5.319869   3.258437   9.367620   6.767457   3.193557
    28  C    6.275103   5.779615  11.358847   8.915275   4.704639
    29  C    6.283523   4.516124  10.222425   7.781809   4.477935
    30  C    6.707561   5.637772  11.188106   8.798811   5.098006
    31  H    6.678316   6.325655   2.104382   2.971224   7.547612
    32  H    7.295325   8.838255   2.095535   4.798269   9.226361
    33  H    8.562441   9.221527   2.868415   5.251471   9.992187
    34  H    9.443858  10.092420   3.420404   6.137871  10.959492
    35  H    6.060636   4.590349   3.429167   2.108673   6.146644
    36  H    5.924457   5.335264   2.939090   2.109988   6.417383
    37  H    8.986314   8.673519   3.227173   5.185018   9.961919
    38  H    9.554957   9.136344   3.833440   5.628189  10.424231
    39  H    7.247222   8.629172   2.746130   5.012031   9.125587
    40  H    8.824283   9.985962   3.432339   6.155655  10.636461
    41  H    8.159070   8.670977   2.814851   5.099566   9.597661
    42  H    4.546954   2.350910   4.819965   2.112568   3.955194
    43  H    3.589607   6.762486   3.889225   3.931244   6.170450
    44  H    2.098483   3.169806   7.527370   5.019194   0.997630
    45  H    4.437186   3.775592   9.603526   6.889641   2.075220
    46  H    4.922386   2.436740   9.061733   6.220392   2.091652
    47  H    5.303131   2.429619   8.698823   6.060587   3.118552
    48  H    6.927069   6.827481  12.225246   9.846304   5.575598
    49  H    6.951434   4.858924  10.299070   7.968192   5.245383
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.490915   0.000000
    13  C    2.869256   1.536933   0.000000
    14  C    1.555141   3.840324   4.211785   0.000000
    15  C    2.391997   2.517998   1.515165   3.665703   0.000000
    16  C    2.475407   2.467708   3.673241   2.846485   4.178911
    17  C    2.884797   3.831742   4.903015   2.462919   5.072326
    18  C    3.258189   1.530213   2.510430   4.716394   3.193621
    19  C    3.725092   5.672948   6.420449   2.433304   6.044077
    20  C    4.251333   4.956029   6.146449   3.719237   6.427695
    21  C    4.893339   6.537249   7.460288   3.724082   7.252785
    22  C    5.193471   6.311594   7.426105   4.311650   7.508768
    23  C    6.130515   7.952361   8.811468   4.848349   8.466204
    24  C    8.585961  10.344281  11.244939   7.285879  10.918744
    25  C    9.211222  10.936908  11.923132   8.036984  11.571064
    26  C   10.361623  11.926618  13.000786   9.248126  12.743402
    27  C    8.892217  10.735682  11.682125   7.792176  11.202213
    28  C   11.136468  12.666880  13.786731  10.123396  13.504388
    29  C    9.757749  11.529309  12.526064   8.786154  12.034012
    30  C   10.850644  12.472884  13.556174   9.905399  13.165528
    31  H    1.133071   2.884869   3.358330   2.226199   2.710397
    32  H    3.393747   1.134680   2.171523   4.531064   3.461510
    33  H    3.326798   2.179999   1.121093   4.383655   2.163239
    34  H    3.861580   2.176499   1.119135   5.279084   2.168345
    35  H    2.176254   4.655266   4.882795   1.126124   4.023518
    36  H    2.191568   4.136277   4.250465   1.129360   3.771136
    37  H    2.695799   2.852608   2.186415   4.077174   1.122750
    38  H    3.303188   3.500563   2.193417   4.333267   1.122893
    39  H    3.672763   2.189703   3.490771   4.951651   4.169815
    40  H    4.234566   2.165354   2.730617   5.725224   3.636184
    41  H    3.072077   2.197014   2.782220   4.566886   2.912855
    42  H    4.014486   6.247315   6.801465   2.607315   6.186669
    43  H    4.946470   4.632172   5.974259   4.930718   6.687719
    44  H    7.495293   8.894455   9.933963   6.350120   9.852400
    45  H    9.368789  11.020577  11.932241   8.050021  11.689136
    46  H    8.566221  10.513935  11.286086   7.180206  10.827398
    47  H    8.097329  10.080390  10.932115   6.961879  10.357110
    48  H   12.078930  13.506184  14.674287  11.095834  14.454029
    49  H    9.741208  11.563368  12.514910   8.852714  11.933303
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494005   0.000000
    18  C    3.368565   4.604361   0.000000
    19  C    3.752790   2.400526   6.354466   0.000000
    20  C    2.511954   1.380285   5.604433   2.769253   0.000000
    21  C    4.323651   2.831976   7.157948   1.381718   2.473451
    22  C    3.904681   2.523402   6.907778   2.459566   1.499459
    23  C    5.799259   4.311375   8.525041   2.427617   3.887404
    24  C    8.095680   6.605667  10.881991   4.877388   5.898094
    25  C    8.757825   7.300295  11.283215   5.637195   6.562320
    26  C    9.687001   8.263049  12.222202   6.834931   7.365184
    27  C    8.742984   7.329650  10.954473   5.527558   6.783430
    28  C   10.520042   9.146068  12.811657   7.769902   8.268503
    29  C    9.636201   8.290513  11.585968   6.622959   7.736338
    30  C   10.487881   9.149266  12.504293   7.667064   8.427564
    31  H    3.094440   3.406311   3.095089   4.013837   4.668040
    32  H    2.533457   4.022940   2.161994   6.141943   4.948620
    33  H    3.825690   5.025153   3.451072   6.565155   6.223992
    34  H    4.571026   5.881764   2.596561   7.469288   7.075225
    35  H    3.881656   3.369947   5.338369   2.577373   4.508846
    36  H    3.216859   2.941750   5.272506   2.956302   4.128975
    37  H    4.606356   5.454022   2.961286   6.329188   6.783006
    38  H    5.128807   5.967447   4.220480   6.764405   7.332357
    39  H    3.201741   4.333954   1.116441   6.193720   5.118980
    40  H    4.276749   5.609592   1.116453   7.441324   6.565448
    41  H    3.883806   4.896609   1.115951   6.281261   5.984274
    42  H    4.609918   3.391259   6.909760   1.113425   3.881726
    43  H    2.542114   2.541220   5.208983   4.628042   1.937646
    44  H    6.512837   5.077804   9.456533   3.994020   4.114635
    45  H    8.689673   7.216457  11.630049   5.663936   6.391419
    46  H    8.372780   6.882954  11.100820   4.876788   6.373507
    47  H    8.192460   6.790642  10.334728   4.798579   6.432872
    48  H   11.328934   9.982053  13.626941   8.736591   9.021685
    49  H    9.843137   8.562434  11.520197   6.866533   8.150550
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449358   0.000000
    23  C    1.486159   2.589160   0.000000
    24  C    3.811443   4.414551   2.455711   0.000000
    25  C    4.583926   5.102830   3.292757   1.503640   0.000000
    26  C    5.668685   5.914252   4.509396   2.541776   1.409620
    27  C    4.712393   5.436261   3.467873   2.508091   1.397956
    28  C    6.664921   6.886916   5.566518   3.832725   2.447276
    29  C    5.850372   6.463198   4.738560   3.796613   2.429578
    30  C    6.732672   7.120184   5.649863   4.310006   2.806724
    31  H    5.150386   5.509764   6.295149   8.722292   9.175369
    32  H    6.844770   6.402654   8.310609  10.628110  11.268018
    33  H    7.573582   7.506232   8.929754  11.324849  12.125045
    34  H    8.488126   8.398501   9.848640  12.282180  12.909690
    35  H    3.954304   4.833745   4.808131   7.189740   7.863703
    36  H    4.168815   4.724975   5.246604   7.601476   8.520017
    37  H    7.532276   7.821606   8.700055  11.145762  11.665083
    38  H    8.025332   8.366208   9.177782  11.609918  12.328316
    39  H    6.813211   6.410001   8.178368  10.444713  10.758466
    40  H    8.233828   7.920506   9.618522  11.968082  12.371934
    41  H    7.196867   7.148007   8.469506  10.846325  11.183588
    42  H    2.161630   3.469853   2.602601   4.921191   5.671389
    43  H    4.398962   3.223949   5.768274   7.584251   8.181293
    44  H    2.644565   2.629750   2.056293   2.089307   2.899696
    45  H    4.524695   4.910160   3.314351   1.129049   2.156919
    46  H    4.064009   4.956945   2.603375   1.130147   2.143543
    47  H    4.203620   5.167372   2.965474   2.689234   2.156841
    48  H    7.576175   7.661752   6.533984   4.718341   3.443249
    49  H    6.279307   6.986202   5.259023   4.677304   3.428338
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418437   0.000000
    28  C    1.406060   2.804604   0.000000
    29  C    2.802554   1.389265   2.442351   0.000000
    30  C    2.420617   2.415020   1.403144   1.408138   0.000000
    31  H   10.318580   8.704647  10.967932   9.438613  10.554658
    32  H   12.179663  11.190972  12.958695  12.012653  12.872149
    33  H   13.201984  11.992079  14.078529  12.926191  13.940887
    34  H   13.964705  12.633127  14.703510  13.420789  14.439233
    35  H    9.149246   7.461886   9.965753   8.414246   9.626047
    36  H    9.737403   8.399128  10.716656   9.490424  10.595202
    37  H   12.829486  11.179134  13.487819  11.901931  13.046394
    38  H   13.543249  11.959352  14.342769  12.830222  14.001566
    39  H   11.608347  10.459447  12.143080  11.029136  11.862164
    40  H   13.286139  12.053744  13.863689  12.665540  13.562121
    41  H   12.182730  10.726208  12.717785  11.306361  12.297965
    42  H    6.981654   5.403827   7.891736   6.508860   7.676105
    43  H    8.796383   8.473425   9.627762   9.318329   9.862691
    44  H    3.565736   3.757735   4.769116   4.901785   5.320044
    45  H    2.629620   3.419480   4.025975   4.573676   4.809086
    46  H    3.324473   2.704271   4.493708   4.038271   4.766386
    47  H    3.415122   1.105514   3.910047   2.167081   3.422224
    48  H    2.178480   3.903519   1.098916   3.440859   2.179081
    49  H    3.901677   2.169705   3.433811   1.099162   2.173632
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.910502   0.000000
    33  H    4.079626   2.376867   0.000000
    34  H    4.151403   2.608623   1.813523   0.000000
    35  H    2.410096   5.474627   5.155805   5.889034   0.000000
    36  H    3.118087   4.685655   4.137821   5.359627   1.830979
    37  H    2.523611   3.915401   3.107506   2.483638   4.249958
    38  H    3.679162   4.308831   2.457646   2.604077   4.578876
    39  H    3.431910   2.511304   4.315356   3.656475   5.605880
    40  H    4.116700   2.460318   3.619525   2.350600   6.353981
    41  H    2.581657   3.112048   3.859263   2.878799   4.967017
    42  H    4.213998   6.843281   6.964489   7.851403   2.283250
    43  H    5.402277   4.218606   5.999292   6.719951   5.893655
    44  H    7.727568   9.023845   9.981949  10.940793   6.557756
    45  H    9.591446  11.213411  11.933870  12.980786   8.044142
    46  H    8.708198  10.879593  11.351553  12.344341   6.947611
    47  H    7.903432  10.609216  11.247542  11.893411   6.536058
    48  H   11.916875  13.744417  14.959064  15.576450  10.985827
    49  H    9.311139  12.130915  12.990335  13.369852   8.377290
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.440414   0.000000
    38  H    4.218111   1.838468   0.000000
    39  H    5.617801   3.930394   5.241852   0.000000
    40  H    6.182059   3.395208   4.501266   1.812023   0.000000
    41  H    5.238073   2.324898   3.933398   1.814664   1.814819
    42  H    3.070494   6.428226   6.791460   6.863044   7.997606
    43  H    5.234544   7.072871   7.628406   4.588749   5.946623
    44  H    6.674970  10.137543  10.633231   8.936555  10.495805
    45  H    8.263547  11.985412  12.365490  11.174871  12.695313
    46  H    7.436979  11.062431  11.437004  10.763391  12.200669
    47  H    7.567658  10.332225  11.068365   9.930184  11.445312
    48  H   11.682143  14.439587  15.314753  12.908362  14.657405
    49  H    9.626393  11.710102  12.717835  10.995332  12.590759
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.683530   0.000000
    43  H    5.904791   5.723196   0.000000
    44  H    9.591837   4.504650   5.626962   0.000000
    45  H   11.672753   5.786523   7.947153   2.364621   0.000000
    46  H   10.986100   4.672932   8.170797   2.970946   1.834467
    47  H   10.043946   4.517462   8.228375   3.864653   3.760807
    48  H   13.575763   8.917253  10.253679   5.513409   4.717827
    49  H   11.143728   6.654168   9.742561   5.727967   5.545388
                   46         47         48         49
    46  H    0.000000
    47  H    2.549141   0.000000
    48  H    5.433663   5.008950   0.000000
    49  H    4.767504   2.509831   4.343145   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.276828    1.735573   -0.682963
      2          9           0        7.270806   -1.509811    2.650963
      3          8           0       -5.243091   -1.892474   -0.882671
      4          8           0       -4.022073    2.237642    0.685700
      5          8           0       -1.400154    3.006556    0.642116
      6          8           0        1.036926    2.383637   -0.081159
      7          8           0        1.882070   -1.497367   -1.582219
      8          7           0       -4.547338    0.035436    0.381920
      9          7           0       -1.939172   -0.381965   -0.723373
     10          7           0        2.783343    0.603559   -1.421717
     11          6           0       -4.196462   -1.281204   -0.113936
     12          6           0       -5.871806    0.211082    0.968173
     13          6           0       -6.951206   -0.527140    0.160655
     14          6           0       -3.007221   -1.271675   -1.115974
     15          6           0       -6.498229   -1.925063   -0.208600
     16          6           0       -3.659735    1.095247    0.324296
     17          6           0       -2.254696    0.852230   -0.121640
     18          6           0       -5.930316   -0.224119    2.434027
     19          6           0       -0.652881   -0.657943   -1.078766
     20          6           0       -1.255893    1.782856    0.082114
     21          6           0        0.398514    0.216426   -0.880796
     22          6           0        0.172549    1.521021   -0.291211
     23          6           0        1.735797   -0.282576   -1.294728
     24          6           0        4.110172    0.153514   -1.744936
     25          6           0        4.946767   -0.259523   -0.565766
     26          6           0        6.002654    0.546609   -0.094297
     27          6           0        4.691690   -1.479195    0.067967
     28          6           0        6.794800    0.130732    0.990394
     29          6           0        5.459616   -1.908642    1.143105
     30          6           0        6.515686   -1.099576    1.604603
     31          1           0       -3.971609   -1.950695    0.772107
     32          1           0       -6.109067    1.320071    0.931449
     33          1           0       -7.172510    0.051128   -0.773946
     34          1           0       -7.889880   -0.579098    0.767825
     35          1           0       -2.615480   -2.325225   -1.184729
     36          1           0       -3.398361   -0.967013   -2.130689
     37          1           0       -6.415369   -2.576582    0.702017
     38          1           0       -7.188072   -2.399658   -0.956775
     39          1           0       -5.172448    0.328159    3.039885
     40          1           0       -6.944662    0.008802    2.838152
     41          1           0       -5.744744   -1.319498    2.539177
     42          1           0       -0.463430   -1.651932   -1.543320
     43          1           0       -2.331095    3.195753    0.858087
     44          1           0        2.698547    1.513915   -1.022559
     45          1           0        4.626884    0.996757   -2.289639
     46          1           0        4.028228   -0.730356   -2.444429
     47          1           0        3.856940   -2.102080   -0.302665
     48          1           0        7.617637    0.763244    1.351619
     49          1           0        5.253731   -2.869077    1.636392
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3637370      0.0547731      0.0530322
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.2112333306 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330549717256     A.U. after   12 cycles
             Convg  =    0.3271D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000010048   -0.000002733    0.000021781
      2        9          -0.000041554    0.000004791   -0.000036048
      3        8          -0.000011377   -0.000045366   -0.000032203
      4        8           0.000013682   -0.000002897   -0.000005712
      5        8          -0.000046794   -0.000058998   -0.000006829
      6        8           0.000023604   -0.000043165   -0.000020687
      7        8           0.000004459   -0.000076973   -0.000015337
      8        7           0.000115048    0.000023789   -0.000029258
      9        7          -0.000006769   -0.000041579    0.000019261
     10        7          -0.000165712    0.000072588   -0.000016022
     11        6          -0.000007875   -0.000084497    0.000045994
     12        6           0.000050793   -0.000022834    0.000016861
     13        6           0.000014237    0.000010674   -0.000015289
     14        6          -0.000107762    0.000037523   -0.000014166
     15        6           0.000026719   -0.000004517    0.000031309
     16        6          -0.000078180    0.000125563    0.000038690
     17        6          -0.000045408   -0.000034470    0.000029334
     18        6          -0.000013326    0.000036939   -0.000078510
     19        6           0.000054463   -0.000008551   -0.000015009
     20        6          -0.000019302    0.000061476    0.000000683
     21        6           0.000054951    0.000010119   -0.000027425
     22        6           0.000066371    0.000116881    0.000051277
     23        6          -0.000008768    0.000030334    0.000032364
     24        6           0.000044513    0.000010764    0.000010006
     25        6           0.000004384    0.000072005    0.000055945
     26        6          -0.000010204   -0.000002262    0.000019731
     27        6           0.000043201   -0.000010347    0.000010780
     28        6          -0.000013621    0.000030122    0.000027167
     29        6          -0.000022860   -0.000016826   -0.000050301
     30        6           0.000033698   -0.000017557   -0.000031566
     31        1          -0.000019581   -0.000008265   -0.000038039
     32        1          -0.000029174    0.000012969    0.000014642
     33        1           0.000016078   -0.000007888    0.000020288
     34        1           0.000015156   -0.000002957    0.000010149
     35        1          -0.000008388    0.000006437    0.000013760
     36        1          -0.000010576    0.000001137    0.000021987
     37        1           0.000009964   -0.000010438   -0.000018226
     38        1           0.000016944   -0.000013226    0.000000024
     39        1           0.000001733    0.000002234    0.000002742
     40        1           0.000002610    0.000004455   -0.000009854
     41        1           0.000003683    0.000002923   -0.000007669
     42        1           0.000032233   -0.000002053   -0.000010904
     43        1          -0.000021195   -0.000043654    0.000000264
     44        1           0.000035429   -0.000017180   -0.000008578
     45        1           0.000013063   -0.000010637   -0.000021760
     46        1          -0.000014933   -0.000048855    0.000010403
     47        1          -0.000002984   -0.000031019    0.000005540
     48        1          -0.000007774   -0.000001272   -0.000004330
     49        1           0.000007056   -0.000002707    0.000002740
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000165712 RMS     0.000037421

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000160505 RMS     0.000026070
 Search for a local minimum.
 Step number  26 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25   26
 DE= -1.00D-06 DEPred=-1.08D-06 R= 9.31D-01
 SS=  1.41D+00  RLast= 1.67D-02 DXNew= 4.2437D-01 5.0200D-02
 Trust test= 9.31D-01 RLast= 1.67D-02 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00101   0.00143   0.00290   0.00381   0.00594
     Eigenvalues ---    0.00834   0.00957   0.01084   0.01144   0.01280
     Eigenvalues ---    0.01341   0.01463   0.01574   0.01612   0.01621
     Eigenvalues ---    0.01720   0.01874   0.01955   0.02056   0.02097
     Eigenvalues ---    0.02146   0.02155   0.02156   0.02157   0.02174
     Eigenvalues ---    0.02205   0.02259   0.02276   0.02412   0.03107
     Eigenvalues ---    0.03426   0.03822   0.04071   0.04416   0.04483
     Eigenvalues ---    0.04806   0.04833   0.04954   0.05218   0.05326
     Eigenvalues ---    0.05496   0.05601   0.05759   0.05778   0.05988
     Eigenvalues ---    0.06052   0.06267   0.06338   0.06745   0.07992
     Eigenvalues ---    0.08145   0.08737   0.09559   0.10316   0.10450
     Eigenvalues ---    0.11662   0.12137   0.13532   0.14971   0.15329
     Eigenvalues ---    0.15530   0.15765   0.15960   0.15982   0.16000
     Eigenvalues ---    0.16008   0.16060   0.16123   0.17277   0.18018
     Eigenvalues ---    0.19801   0.20710   0.21474   0.22369   0.22629
     Eigenvalues ---    0.23437   0.23498   0.23642   0.24080   0.24528
     Eigenvalues ---    0.24705   0.24946   0.24979   0.25061   0.25090
     Eigenvalues ---    0.25131   0.25293   0.25498   0.27547   0.28187
     Eigenvalues ---    0.28880   0.29974   0.30483   0.31703   0.32449
     Eigenvalues ---    0.32895   0.33479   0.33693   0.33865   0.33914
     Eigenvalues ---    0.33926   0.33966   0.34097   0.34139   0.34219
     Eigenvalues ---    0.34235   0.34257   0.34270   0.34606   0.34827
     Eigenvalues ---    0.35262   0.35316   0.35353   0.35577   0.36715
     Eigenvalues ---    0.38340   0.38747   0.39561   0.40382   0.42397
     Eigenvalues ---    0.42945   0.43232   0.43921   0.44576   0.45160
     Eigenvalues ---    0.46424   0.46651   0.48268   0.49547   0.52110
     Eigenvalues ---    0.52362   0.53313   0.56839   0.57902   0.65797
     Eigenvalues ---    0.70821   0.74032   0.81968   0.91549   0.97985
     Eigenvalues ---    1.006641000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.59325200D-07.
 DIIS coeffs:      1.32708     -0.21354     -0.34257      0.10851      0.12053
 Iteration  1 RMS(Cart)=  0.00235269 RMS(Int)=  0.00000139
 Iteration  2 RMS(Cart)=  0.00000333 RMS(Int)=  0.00000086
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000086
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56010   0.00001  -0.00002   0.00003   0.00001   2.56011
    R2        2.55873   0.00005   0.00000   0.00004   0.00004   2.55876
    R3        2.71229   0.00004  -0.00007   0.00003  -0.00005   2.71224
    R4        2.69298   0.00006  -0.00001   0.00003   0.00002   2.69300
    R5        2.36553   0.00000  -0.00001  -0.00002  -0.00003   2.36551
    R6        3.68719   0.00001   0.00023  -0.00001   0.00022   3.68741
    R7        2.55767  -0.00011  -0.00001  -0.00007  -0.00008   2.55759
    R8        1.84100  -0.00003  -0.00005  -0.00002  -0.00007   1.84092
    R9        2.34156  -0.00005  -0.00003  -0.00001  -0.00005   2.34152
   R10        3.96556   0.00000   0.00047  -0.00042   0.00006   3.96562
   R11        2.37517   0.00008   0.00004  -0.00001   0.00003   2.37521
   R12        2.74012   0.00011   0.00002   0.00010   0.00012   2.74024
   R13        2.75716   0.00006   0.00001  -0.00005  -0.00004   2.75712
   R14        2.61463   0.00016   0.00010  -0.00002   0.00009   2.61472
   R15        2.72962  -0.00007  -0.00007  -0.00001  -0.00008   2.72954
   R16        2.66235   0.00000  -0.00002  -0.00001  -0.00003   2.66232
   R17        2.57517  -0.00007  -0.00005  -0.00001  -0.00007   2.57511
   R18        2.60393   0.00008   0.00001   0.00001   0.00001   2.60394
   R19        2.71719  -0.00003  -0.00003   0.00001  -0.00002   2.71717
   R20        1.88525  -0.00001  -0.00008  -0.00002  -0.00009   1.88515
   R21        2.93879   0.00007  -0.00004   0.00012   0.00007   2.93886
   R22        2.14119   0.00004   0.00001   0.00007   0.00009   2.14128
   R23        2.90438   0.00007  -0.00009   0.00013   0.00003   2.90442
   R24        2.89168   0.00010  -0.00004   0.00017   0.00013   2.89181
   R25        2.14423   0.00001   0.00000   0.00002   0.00003   2.14426
   R26        2.86325   0.00005  -0.00001   0.00003   0.00003   2.86327
   R27        2.11856   0.00002  -0.00001   0.00006   0.00005   2.11860
   R28        2.11486   0.00001  -0.00002   0.00004   0.00002   2.11488
   R29        2.12807  -0.00001  -0.00002   0.00000  -0.00002   2.12804
   R30        2.13418   0.00002  -0.00004   0.00004   0.00000   2.13418
   R31        2.12169   0.00002  -0.00001   0.00003   0.00002   2.12171
   R32        2.12196   0.00002  -0.00003   0.00006   0.00003   2.12199
   R33        2.82326   0.00006  -0.00001   0.00006   0.00005   2.82331
   R34        2.60836   0.00001  -0.00003  -0.00001  -0.00004   2.60833
   R35        2.10977   0.00000  -0.00001   0.00000   0.00000   2.10976
   R36        2.10979   0.00001  -0.00001   0.00001  -0.00001   2.10978
   R37        2.10884   0.00000  -0.00002   0.00001  -0.00001   2.10883
   R38        2.61107   0.00003   0.00002  -0.00005  -0.00004   2.61103
   R39        2.10407   0.00000  -0.00002   0.00001  -0.00001   2.10405
   R40        2.83357  -0.00008   0.00000  -0.00011  -0.00011   2.83345
   R41        2.73889   0.00003  -0.00001   0.00004   0.00003   2.73892
   R42        2.80843   0.00009   0.00001   0.00006   0.00007   2.80850
   R43        2.84147  -0.00001   0.00001  -0.00004  -0.00003   2.84144
   R44        2.13359  -0.00003  -0.00012   0.00012   0.00000   2.13360
   R45        2.13567   0.00005   0.00006   0.00001   0.00007   2.13574
   R46        2.66380   0.00000   0.00003   0.00002   0.00005   2.66384
   R47        2.64175   0.00005  -0.00001   0.00000  -0.00001   2.64174
   R48        2.65707   0.00004  -0.00002   0.00001  -0.00001   2.65706
   R49        2.62533   0.00006   0.00008  -0.00002   0.00005   2.62538
   R50        2.08912   0.00002   0.00000  -0.00003  -0.00003   2.08908
   R51        2.65156   0.00007   0.00006   0.00002   0.00009   2.65165
   R52        2.07665   0.00001  -0.00001   0.00002   0.00001   2.07666
   R53        2.66100   0.00003  -0.00003   0.00001  -0.00002   2.66098
   R54        2.07711   0.00000  -0.00002   0.00000  -0.00001   2.07710
    A1        1.98085   0.00002  -0.00002   0.00021   0.00019   1.98104
    A2        1.94890  -0.00008  -0.00005  -0.00011  -0.00016   1.94875
    A3        2.05600   0.00001   0.00011   0.00019   0.00030   2.05630
    A4        2.12474  -0.00004  -0.00010  -0.00011  -0.00021   2.12454
    A5        2.10235   0.00003  -0.00002  -0.00010  -0.00013   2.10222
    A6        2.08298   0.00003   0.00005   0.00002   0.00007   2.08305
    A7        2.09707  -0.00004  -0.00009  -0.00001  -0.00010   2.09697
    A8        2.09462   0.00001   0.00001   0.00004   0.00005   2.09467
    A9        2.11876   0.00003  -0.00020   0.00035   0.00016   2.11892
   A10        2.07755  -0.00005   0.00019  -0.00009   0.00011   2.07765
   A11        2.04203   0.00003   0.00019   0.00015   0.00034   2.04237
   A12        1.97514  -0.00002   0.00008   0.00013   0.00021   1.97535
   A13        1.78764   0.00004  -0.00001   0.00018   0.00017   1.78781
   A14        1.88798   0.00000   0.00000  -0.00008  -0.00008   1.88790
   A15        1.98212  -0.00001  -0.00014  -0.00020  -0.00035   1.98178
   A16        1.89349   0.00000   0.00010   0.00003   0.00013   1.89362
   A17        1.93449  -0.00001  -0.00003  -0.00005  -0.00008   1.93441
   A18        1.94830  -0.00001  -0.00003  -0.00001  -0.00004   1.94825
   A19        1.96642   0.00000   0.00001   0.00007   0.00008   1.96650
   A20        1.86970  -0.00001   0.00000  -0.00033  -0.00033   1.86937
   A21        1.91755   0.00002   0.00003   0.00020   0.00023   1.91778
   A22        1.88135   0.00001   0.00000   0.00013   0.00013   1.88148
   A23        1.87651  -0.00001  -0.00001  -0.00006  -0.00007   1.87644
   A24        1.94039   0.00001   0.00000   0.00007   0.00007   1.94046
   A25        1.90592   0.00000  -0.00001   0.00005   0.00005   1.90597
   A26        1.90319   0.00000  -0.00002   0.00010   0.00008   1.90328
   A27        1.90895  -0.00001   0.00003  -0.00011  -0.00008   1.90887
   A28        1.91786   0.00000   0.00000  -0.00002  -0.00002   1.91784
   A29        1.88669   0.00000  -0.00001  -0.00010  -0.00010   1.88658
   A30        1.97587   0.00003  -0.00009  -0.00010  -0.00019   1.97567
   A31        1.91307  -0.00001  -0.00003   0.00004   0.00001   1.91309
   A32        1.91148  -0.00002   0.00000  -0.00001  -0.00001   1.91147
   A33        1.87510   0.00000   0.00003   0.00005   0.00008   1.87518
   A34        1.89202   0.00001   0.00007   0.00007   0.00014   1.89216
   A35        1.89442   0.00000   0.00003  -0.00005  -0.00002   1.89440
   A36        1.93638   0.00000   0.00006   0.00004   0.00010   1.93647
   A37        1.90912   0.00000  -0.00001  -0.00001  -0.00001   1.90911
   A38        1.80862   0.00000  -0.00004   0.00003  -0.00001   1.80862
   A39        1.93884   0.00000  -0.00001   0.00000  -0.00001   1.93883
   A40        1.94837   0.00000  -0.00001   0.00000  -0.00001   1.94835
   A41        1.91822  -0.00001   0.00001  -0.00006  -0.00005   1.91817
   A42        2.09593   0.00000  -0.00007  -0.00009  -0.00016   2.09577
   A43        2.10231   0.00002   0.00005   0.00004   0.00009   2.10240
   A44        2.08421  -0.00001   0.00004   0.00005   0.00009   2.08430
   A45        2.07214   0.00001   0.00000   0.00005   0.00005   2.07219
   A46        2.08476  -0.00001  -0.00002  -0.00004  -0.00006   2.08469
   A47        2.12563   0.00000   0.00002  -0.00001   0.00001   2.12564
   A48        1.93179  -0.00001  -0.00009  -0.00005  -0.00013   1.93165
   A49        1.89880   0.00001   0.00003   0.00004   0.00007   1.89887
   A50        1.94235   0.00001   0.00002   0.00001   0.00003   1.94238
   A51        1.89348   0.00000   0.00002  -0.00003  -0.00001   1.89347
   A52        1.89816   0.00000   0.00003   0.00003   0.00006   1.89822
   A53        1.89838  -0.00001  -0.00001  -0.00001  -0.00002   1.89836
   A54        2.15643   0.00000   0.00002  -0.00002   0.00000   2.15644
   A55        2.03780  -0.00003  -0.00005  -0.00009  -0.00014   2.03766
   A56        2.08890   0.00004   0.00003   0.00011   0.00013   2.08904
   A57        2.20624   0.00001   0.00003   0.00003   0.00006   2.20630
   A58        1.94167  -0.00003  -0.00006  -0.00004  -0.00011   1.94156
   A59        2.13514   0.00002   0.00003   0.00001   0.00004   2.13518
   A60        2.10512  -0.00001  -0.00002  -0.00003  -0.00005   2.10507
   A61        2.01786   0.00002   0.00001  -0.00004  -0.00004   2.01782
   A62        2.16014  -0.00001   0.00002   0.00007   0.00009   2.16023
   A63        2.09529   0.00002  -0.00003   0.00004   0.00001   2.09530
   A64        2.19793  -0.00002   0.00004  -0.00007  -0.00003   2.19791
   A65        1.98994   0.00000  -0.00002   0.00003   0.00002   1.98996
   A66        2.10830   0.00001  -0.00004   0.00002  -0.00002   2.10828
   A67        2.08627  -0.00002   0.00000  -0.00008  -0.00009   2.08618
   A68        2.08727   0.00001   0.00005   0.00007   0.00012   2.08739
   A69        2.00767  -0.00001  -0.00010  -0.00006  -0.00016   2.00750
   A70        1.87234  -0.00001   0.00005   0.00009   0.00014   1.87248
   A71        1.89337   0.00002   0.00006   0.00013   0.00020   1.89357
   A72        1.90590  -0.00001  -0.00004  -0.00002  -0.00006   1.90584
   A73        1.88692   0.00000   0.00003  -0.00010  -0.00006   1.88686
   A74        1.89514   0.00000  -0.00001  -0.00004  -0.00005   1.89509
   A75        2.11995   0.00000   0.00007  -0.00009  -0.00002   2.11993
   A76        2.08707  -0.00001  -0.00009   0.00008   0.00000   2.08707
   A77        2.07602   0.00001   0.00002   0.00000   0.00002   2.07604
   A78        2.10384  -0.00002  -0.00003  -0.00003  -0.00006   2.10378
   A79        2.07233   0.00003   0.00006   0.00003   0.00010   2.07243
   A80        2.10700   0.00000  -0.00003   0.00000  -0.00004   2.10697
   A81        2.11725   0.00000   0.00001   0.00001   0.00002   2.11727
   A82        2.06846   0.00000   0.00001   0.00009   0.00010   2.06855
   A83        2.09747  -0.00001  -0.00002  -0.00009  -0.00011   2.09736
   A84        2.07712   0.00001   0.00003   0.00000   0.00002   2.07714
   A85        2.10039   0.00000   0.00000   0.00004   0.00005   2.10043
   A86        2.10567  -0.00001  -0.00003  -0.00004  -0.00007   2.10561
   A87        2.08355  -0.00001  -0.00003   0.00001  -0.00002   2.08353
   A88        2.11049   0.00000   0.00001  -0.00007  -0.00006   2.11043
   A89        2.08914   0.00001   0.00002   0.00006   0.00008   2.08922
   A90        2.08633  -0.00001  -0.00002  -0.00005  -0.00007   2.08626
   A91        2.09144   0.00002   0.00002   0.00005   0.00007   2.09151
   A92        2.10542  -0.00001   0.00000  -0.00001   0.00000   2.10541
    D1       -0.91976   0.00003   0.00025   0.00066   0.00091  -0.91885
    D2       -3.06051   0.00002   0.00039   0.00072   0.00110  -3.05941
    D3        1.17871   0.00002   0.00042   0.00072   0.00114   1.17986
    D4        1.02040  -0.00001  -0.00004  -0.00036  -0.00041   1.01999
    D5       -1.12451  -0.00001  -0.00007  -0.00038  -0.00045  -1.12496
    D6        3.11361  -0.00001  -0.00005  -0.00032  -0.00038   3.11323
    D7       -0.05253   0.00000  -0.00047  -0.00014  -0.00061  -0.05314
    D8        3.10621   0.00000  -0.00036  -0.00014  -0.00050   3.10570
    D9        0.77857  -0.00002  -0.00028  -0.00064  -0.00092   0.77765
   D10        2.80717   0.00001  -0.00034  -0.00045  -0.00079   2.80638
   D11       -1.31675   0.00000  -0.00040  -0.00064  -0.00104  -1.31779
   D12       -2.37794  -0.00002  -0.00143  -0.00200  -0.00343  -2.38138
   D13       -0.34935   0.00001  -0.00148  -0.00182  -0.00330  -0.35265
   D14        1.80991   0.00000  -0.00154  -0.00201  -0.00355   1.80636
   D15       -0.72079   0.00000   0.00021   0.00034   0.00055  -0.72024
   D16        1.44656   0.00002   0.00023   0.00065   0.00088   1.44744
   D17       -2.77654   0.00000   0.00022   0.00040   0.00062  -2.77592
   D18        2.43552   0.00000   0.00134   0.00169   0.00303   2.43855
   D19       -1.68031   0.00003   0.00136   0.00200   0.00336  -1.67695
   D20        0.37977   0.00000   0.00135   0.00175   0.00310   0.38287
   D21        3.06530   0.00000   0.00096   0.00141   0.00236   3.06767
   D22       -0.11738   0.00001   0.00137   0.00157   0.00293  -0.11445
   D23       -0.09161   0.00000  -0.00022   0.00001  -0.00021  -0.09182
   D24        3.00890   0.00001   0.00019   0.00017   0.00036   3.00926
   D25       -0.65727  -0.00001  -0.00001   0.00014   0.00013  -0.65715
   D26       -2.75035  -0.00001   0.00003   0.00011   0.00014  -2.75021
   D27        1.45627   0.00001   0.00001   0.00015   0.00016   1.45643
   D28        2.62415  -0.00001   0.00016  -0.00027  -0.00011   2.62404
   D29        0.53107  -0.00002   0.00020  -0.00029  -0.00009   0.53098
   D30       -1.54550   0.00001   0.00018  -0.00025  -0.00007  -1.54557
   D31        0.19719   0.00000  -0.00016  -0.00046  -0.00061   0.19657
   D32       -2.98295   0.00000  -0.00009  -0.00040  -0.00049  -2.98344
   D33       -3.08403   0.00000  -0.00034  -0.00005  -0.00039  -3.08442
   D34        0.01902   0.00000  -0.00027   0.00000  -0.00027   0.01875
   D35        3.00339   0.00000   0.00006   0.00028   0.00034   3.00373
   D36       -0.14832   0.00000   0.00005   0.00022   0.00027  -0.14805
   D37        0.00256   0.00000   0.00023  -0.00012   0.00011   0.00267
   D38        3.13404   0.00000   0.00022  -0.00019   0.00003   3.13407
   D39       -0.11894   0.00002   0.00077   0.00098   0.00175  -0.11719
   D40        3.07864   0.00002   0.00064   0.00077   0.00140   3.08004
   D41       -2.93376  -0.00001   0.00003  -0.00049  -0.00047  -2.93423
   D42        0.26382  -0.00001  -0.00011  -0.00070  -0.00081   0.26301
   D43       -1.51081  -0.00003  -0.00153  -0.00184  -0.00337  -1.51419
   D44        2.64846  -0.00001  -0.00146  -0.00184  -0.00330   2.64516
   D45        0.60432  -0.00001  -0.00151  -0.00191  -0.00342   0.60091
   D46        1.31035  -0.00001  -0.00081  -0.00044  -0.00124   1.30910
   D47       -0.81357   0.00001  -0.00073  -0.00044  -0.00117  -0.81474
   D48       -2.85770   0.00000  -0.00078  -0.00051  -0.00129  -2.85899
   D49        2.86042  -0.00001   0.00080   0.00113   0.00193   2.86235
   D50       -1.30812  -0.00001   0.00073   0.00115   0.00188  -1.30624
   D51        0.73594   0.00000   0.00081   0.00116   0.00197   0.73791
   D52        0.72440  -0.00001   0.00079   0.00096   0.00175   0.72615
   D53        2.83904  -0.00001   0.00072   0.00098   0.00170   2.84074
   D54       -1.40009   0.00000   0.00080   0.00099   0.00179  -1.39829
   D55       -1.41236   0.00000   0.00078   0.00111   0.00189  -1.41047
   D56        0.70228   0.00000   0.00071   0.00113   0.00184   0.70412
   D57        2.74634   0.00001   0.00079   0.00114   0.00194   2.74827
   D58        0.78441   0.00001  -0.00005  -0.00005  -0.00010   0.78432
   D59       -1.32348   0.00001  -0.00008   0.00001  -0.00007  -1.32355
   D60        2.90162   0.00001  -0.00006   0.00004  -0.00002   2.90160
   D61       -1.41015  -0.00001  -0.00006  -0.00028  -0.00034  -1.41048
   D62        2.76515   0.00000  -0.00010  -0.00021  -0.00031   2.76484
   D63        0.70706   0.00000  -0.00007  -0.00019  -0.00026   0.70680
   D64        2.83315  -0.00001  -0.00006  -0.00039  -0.00044   2.83270
   D65        0.72526  -0.00001  -0.00009  -0.00032  -0.00042   0.72484
   D66       -1.33283  -0.00001  -0.00007  -0.00030  -0.00037  -1.33320
   D67        0.98853  -0.00001   0.00049  -0.00018   0.00031   0.98884
   D68        3.06742  -0.00001   0.00047  -0.00021   0.00026   3.06769
   D69       -1.12441  -0.00001   0.00049  -0.00019   0.00030  -1.12411
   D70       -3.11046   0.00000   0.00048   0.00000   0.00048  -3.10998
   D71       -1.03156  -0.00001   0.00046  -0.00003   0.00044  -1.03113
   D72        1.05979   0.00000   0.00048  -0.00001   0.00047   1.06026
   D73       -1.06754   0.00001   0.00048   0.00023   0.00071  -1.06683
   D74        1.01135   0.00001   0.00047   0.00020   0.00067   1.01202
   D75        3.10271   0.00001   0.00049   0.00022   0.00071   3.10341
   D76       -0.94490   0.00000  -0.00009   0.00007  -0.00003  -0.94493
   D77        1.18274   0.00001  -0.00007   0.00008   0.00002   1.18275
   D78       -2.95266   0.00000  -0.00007   0.00000  -0.00007  -2.95273
   D79        1.16121   0.00001  -0.00008   0.00010   0.00003   1.16123
   D80       -2.99434   0.00001  -0.00005   0.00012   0.00007  -2.99427
   D81       -0.84655   0.00000  -0.00006   0.00004  -0.00002  -0.84657
   D82       -3.05350  -0.00001  -0.00007  -0.00009  -0.00016  -3.05367
   D83       -0.92586   0.00000  -0.00005  -0.00008  -0.00012  -0.92598
   D84        1.22192  -0.00001  -0.00005  -0.00016  -0.00021   1.22172
   D85       -2.96366   0.00000  -0.00008  -0.00018  -0.00026  -2.96391
   D86        0.21743   0.00000  -0.00014  -0.00024  -0.00038   0.21704
   D87        0.21918  -0.00001  -0.00048  -0.00034  -0.00083   0.21836
   D88       -2.88292   0.00000  -0.00055  -0.00040  -0.00095  -2.88387
   D89        3.13949   0.00001   0.00012   0.00021   0.00032   3.13982
   D90       -0.02101   0.00001   0.00001   0.00020   0.00021  -0.02080
   D91       -0.04187   0.00001   0.00019   0.00026   0.00045  -0.04142
   D92        3.08081   0.00001   0.00008   0.00026   0.00034   3.08115
   D93       -0.02216   0.00000   0.00009   0.00003   0.00012  -0.02204
   D94        3.10812   0.00000   0.00013   0.00008   0.00021   3.10834
   D95        3.12982   0.00000   0.00010   0.00010   0.00020   3.13002
   D96       -0.02308   0.00000   0.00015   0.00015   0.00029  -0.02278
   D97       -0.00799   0.00000   0.00016  -0.00009   0.00007  -0.00792
   D98        3.12757  -0.00001   0.00019  -0.00028  -0.00009   3.12748
   D99       -3.13325   0.00000   0.00026  -0.00009   0.00017  -3.13309
   D100       0.00231  -0.00001   0.00029  -0.00027   0.00001   0.00232
   D101      -3.12925  -0.00001  -0.00030  -0.00004  -0.00034  -3.12959
   D102       0.01879   0.00001  -0.00033   0.00015  -0.00017   0.01861
   D103       0.02460  -0.00001  -0.00035  -0.00009  -0.00044   0.02416
   D104      -3.11054   0.00001  -0.00037   0.00010  -0.00027  -3.11082
   D105      -0.19975   0.00001   0.00035   0.00091   0.00126  -0.19849
   D106       2.88657   0.00001   0.00048   0.00112   0.00160   2.88817
   D107       2.93014   0.00001   0.00039   0.00096   0.00135   2.93149
   D108      -0.26673   0.00001   0.00052   0.00117   0.00169  -0.26504
   D109      -1.85430   0.00001   0.00067  -0.00119  -0.00052  -1.85482
   D110       1.30621   0.00002   0.00053  -0.00089  -0.00036   1.30585
   D111       0.25133   0.00000   0.00064  -0.00113  -0.00049   0.25084
   D112      -2.87134   0.00000   0.00050  -0.00083  -0.00033  -2.87167
   D113       2.31024  -0.00001   0.00063  -0.00124  -0.00061   2.30962
   D114      -0.81243  -0.00001   0.00048  -0.00094  -0.00046  -0.81289
   D115       0.02069   0.00000  -0.00011   0.00004  -0.00007   0.02062
   D116      -3.11577   0.00000  -0.00018   0.00012  -0.00007  -3.11583
   D117      -3.13971  -0.00001   0.00003  -0.00026  -0.00022  -3.13993
   D118       0.00702  -0.00001  -0.00004  -0.00018  -0.00022   0.00680
   D119       3.11856   0.00000   0.00016  -0.00001   0.00015   3.11871
   D120      -0.02659   0.00001   0.00014   0.00044   0.00058  -0.02601
   D121      -0.00459   0.00001   0.00002   0.00028   0.00030  -0.00428
   D122       3.13344   0.00002   0.00000   0.00073   0.00073   3.13418
   D123       3.14132   0.00000  -0.00002   0.00001  -0.00001   3.14131
   D124       0.00298   0.00000  -0.00012   0.00004  -0.00007   0.00290
   D125      -0.00532   0.00000   0.00005  -0.00006  -0.00002  -0.00533
   D126       3.13952   0.00000  -0.00005  -0.00003  -0.00008   3.13945
   D127       0.00049   0.00000  -0.00001  -0.00014  -0.00015   0.00034
   D128      -3.14109   0.00000  -0.00014   0.00004  -0.00010  -3.14119
   D129      -3.13748  -0.00001   0.00001  -0.00060  -0.00058  -3.13806
   D130       0.00413  -0.00001  -0.00011  -0.00042  -0.00054   0.00359
   D131      -3.14031  -0.00001  -0.00002  -0.00006  -0.00008  -3.14039
   D132       0.00113   0.00000  -0.00004   0.00021   0.00018   0.00130
   D133      -0.00198   0.00000   0.00008  -0.00010  -0.00002  -0.00200
   D134       3.13946   0.00001   0.00006   0.00018   0.00024   3.13970
   D135      -3.14047   0.00001  -0.00001   0.00016   0.00016  -3.14031
   D136       0.00127  -0.00001   0.00002  -0.00011  -0.00010   0.00118
   D137       0.00111   0.00000   0.00012  -0.00001   0.00011   0.00122
   D138      -3.14034  -0.00001   0.00014  -0.00029  -0.00014  -3.14048
         Item               Value     Threshold  Converged?
 Maximum Force            0.000161     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.009884     0.001800     NO 
 RMS     Displacement     0.002352     0.001200     NO 
 Predicted change in Energy=-3.362969D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.174432    1.280159    1.576460
      2          9           0       -7.276243   -0.092267   -2.843810
      3          8           0        5.297206   -2.091568   -0.152315
      4          8           0        4.106721    2.307191    0.353853
      5          8           0        1.496485    2.983690    0.798308
      6          8           0       -0.935602    2.110832    1.213636
      7          8           0       -1.806805   -2.025734    0.811818
      8          7           0        4.607552    0.204419   -0.384431
      9          7           0        2.013040   -0.657705    0.466652
     10          7           0       -2.682902   -0.075994    1.638223
     11          6           0        4.246229   -1.191888   -0.534394
     12          6           0        5.924037    0.621384   -0.855291
     13          6           0        7.006473   -0.409116   -0.496657
     14          6           0        3.075348   -1.633310    0.389060
     15          6           0        6.539834   -1.819496   -0.794721
     16          6           0        3.735182    1.126699    0.165890
     17          6           0        2.334897    0.713774    0.483416
     18          6           0        5.950846    0.902253   -2.359337
     19          6           0        0.729597   -1.059437    0.686434
     20          6           0        1.345498    1.639748    0.745707
     21          6           0       -0.313006   -0.186002    0.929711
     22          6           0       -0.079553    1.243138    0.990919
     23          6           0       -1.649449   -0.812930    1.101909
     24          6           0       -4.009406   -0.618823    1.753029
     25          6           0       -4.874047   -0.448142    0.534772
     26          6           0       -5.927802    0.487727    0.505675
     27          6           0       -4.647881   -1.247611   -0.589488
     28          6           0       -6.746171    0.612837   -0.630813
     29          6           0       -5.441997   -1.138944   -1.724259
     30          6           0       -6.495563   -0.204886   -1.743229
     31          1           0        3.995396   -1.383419   -1.622673
     32          1           0        6.177589    1.590541   -0.322398
     33          1           0        7.252343   -0.321419    0.593647
     34          1           0        7.933697   -0.183419   -1.081294
     35          1           0        2.670253   -2.601552   -0.019028
     36          1           0        3.488638   -1.824156    1.422608
     37          1           0        6.431784   -1.984107   -1.900083
     38          1           0        7.235701   -2.586268   -0.360264
     39          1           0        5.190902    1.674113   -2.629805
     40          1           0        6.961390    1.288447   -2.635228
     41          1           0        5.747267   -0.023606   -2.948124
     42          1           0        0.534882   -2.155205    0.653619
     43          1           0        2.426031    3.246234    0.671709
     44          1           0       -2.592895    0.916019    1.692760
     45          1           0       -4.503870   -0.113014    2.633038
     46          1           0       -3.926574   -1.724309    1.972944
     47          1           0       -3.815147   -1.974177   -0.561621
     48          1           0       -7.567225    1.343085   -0.646080
     49          1           0       -5.258646   -1.771089   -2.604552
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757765   0.000000
     3  O   12.081213  13.012801   0.000000
     4  O   10.404406  12.064589   4.585035   0.000000
     5  O    7.896234   9.984352   6.411506   2.732860   0.000000
     6  O    5.316672   7.843484   7.640281   5.118868   2.617141
     7  O    5.530803   6.856870   7.169440   7.345323   6.000520
     8  N   11.011517  12.139241   2.408538   2.284195   4.336122
     9  N    8.486560   9.877735   3.636596   3.631368   3.692775
    10  N    3.746165   6.417762   8.423224   7.309457   5.247323
    11  C   10.915901  11.802963   1.435257   3.612756   5.174228
    12  C   12.358008  13.368280   2.871794   2.758009   5.283758
    13  C   13.449451  14.477759   2.422976   4.063281   6.599093
    14  C    9.770193  10.953616   2.332325   4.073392   4.896630
    15  C   13.299734  14.073594   1.425073   4.926338   7.144488
    16  C   10.010680  11.480229   3.591437   1.251772   2.976598
    17  C    8.597920  10.202654   4.129088   2.386446   2.440207
    18  C   12.753654  13.273269   3.776395   3.568760   5.843324
    19  C    7.343805   8.802926   4.757295   4.780143   4.116735
    20  C    7.574220   9.498364   5.508644   2.867644   1.353420
    21  C    6.076531   7.920538   6.022993   5.107016   3.652187
    22  C    6.123053   8.263219   6.429370   4.366114   2.355953
    23  C    5.008163   6.910055   7.173843   6.590010   4.939979
    24  C    2.885247   5.663958   9.613134   8.740181   6.648641
    25  C    2.400654   4.160771  10.326051   9.395679   7.240897
    26  C    1.354753   3.657013  11.536314  10.199272   7.838080
    27  C    3.662146   3.650353   9.990403   9.495765   7.588354
    28  C    2.375765   2.382332  12.352559  11.028403   8.695097
    29  C    4.157315   2.390269  10.895366  10.362066   8.455885
    30  C    3.650865   1.354040  12.048236  11.095797   8.972137
    31  H   10.988836  11.410877   2.087615   4.188038   5.583668
    32  H   12.500977  13.791119   3.789713   2.293338   5.010946
    33  H   13.557627  14.931457   2.740883   4.106340   6.640447
    34  H   14.430697  15.311990   3.384541   4.786286   7.416278
    35  H    9.789879  10.639957   2.679316   5.128181   5.765475
    36  H   10.150634  11.708306   2.413050   4.311878   5.241546
    37  H   13.478074  13.870100   2.086506   5.376001   7.504498
    38  H   14.090132  14.932668   2.011400   5.852045   8.081171
    39  H   12.125126  12.593474   4.508838   3.237044   5.207271
    40  H   13.794499  14.305945   4.512080   4.256945   6.672945
    41  H   12.817901  13.024108   3.506504   4.362002   6.414727
    42  H    7.593962   8.803488   4.830457   5.723712   5.230092
    43  H    8.868596  10.846133   6.116763   1.951294   0.974173
    44  H    3.601879   6.597792   8.643123   6.972294   4.668869
    45  H    2.418278   6.138596  10.379497   9.230079   6.997148
    46  H    3.773181   6.089743   9.472578   9.132813   7.276991
    47  H    4.552836   4.552929   9.122297   9.051199   7.392110
    48  H    2.623645   2.641009  13.324198  11.756291   9.323555
    49  H    5.256390   2.635600  10.841688  10.634596   8.934157
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246367   0.000000
     8  N    6.075754   6.895548   0.000000
     9  N    4.113062   4.072083   2.863406   0.000000
    10  N    2.831173   2.291719   7.571029   4.874714   0.000000
    11  C    6.388658   6.256741   1.450075   2.504911   7.346995
    12  C    7.318030   8.339809   1.459007   4.321979   8.987956
    13  C    8.505986   9.055354   2.478677   5.091575   9.927370
    14  C    5.548536   4.916110   2.514594   1.444411   6.094513
    15  C    8.681194   8.502346   2.828123   4.840731   9.696281
    16  C    4.886974   6.408485   1.383648   2.498066   6.693732
    17  C    3.630587   4.976590   2.485470   1.408840   5.209187
    18  C    7.851750   8.877527   2.488306   5.091758   9.564469
    19  C    3.619591   2.717128   4.216945   1.362688   3.676712
    20  C    2.375773   4.834991   3.738767   2.408687   4.468597
    21  C    2.396599   2.372752   5.107963   2.418143   2.475985
    22  C    1.239079   3.701487   4.993945   2.875241   2.989404
    23  C    3.011718   1.256904   6.511088   3.720413   1.377945
    24  C    4.146111   2.777900   8.916189   6.158420   1.437865
    25  C    4.745582   3.460278   9.548376   6.890611   2.481373
    26  C    5.296955   4.836717  10.576684   8.023124   3.482789
    27  C    5.320846   3.262031   9.370885   6.769881   3.193199
    28  C    6.277634   5.782783  11.363738   8.918659   4.704590
    29  C    6.284892   4.520255  10.227082   7.785195   4.477583
    30  C    6.709602   5.641649  11.193437   8.802553   5.097765
    31  H    6.676016   6.324939   2.104569   2.970131   7.546024
    32  H    7.295725   8.838238   2.095280   4.797987   9.226575
    33  H    8.564034   9.220653   2.868459   5.251620   9.993021
    34  H    9.444297  10.092342   3.420420   6.138017  10.959903
    35  H    6.060381   4.589763   3.429303   2.108638   6.146641
    36  H    5.924669   5.334362   2.938107   2.109940   6.417980
    37  H    8.985664   8.673551   3.227176   5.185178   9.961827
    38  H    9.555632   9.135365   3.833495   5.628439  10.424688
    39  H    7.245469   8.631428   2.746271   5.012408   9.125554
    40  H    8.823409   9.987350   3.432456   6.155919  10.636562
    41  H    8.157010   8.672352   2.814866   5.099728   9.597139
    42  H    4.546979   2.350593   4.819961   2.112443   3.955591
    43  H    3.589346   6.762410   3.889358   3.931075   6.170296
    44  H    2.098513   3.169844   7.527785   5.019421   0.997580
    45  H    4.437649   3.774851   9.603328   6.889125   2.075320
    46  H    4.922476   2.435671   9.061375   6.219773   2.091817
    47  H    5.303830   2.433604   8.701698   6.062854   3.118395
    48  H    6.930108   6.830582  12.230708   9.850016   5.575700
    49  H    6.952451   4.863294  10.304050   7.971783   5.244896
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491179   0.000000
    13  C    2.869339   1.536950   0.000000
    14  C    1.555179   3.840193   4.211519   0.000000
    15  C    2.392130   2.518089   1.515179   3.665878   0.000000
    16  C    2.475361   2.467638   3.674104   2.846548   4.179582
    17  C    2.884558   3.831787   4.903575   2.462920   5.072729
    18  C    3.259074   1.530282   2.510700   4.717123   3.194190
    19  C    3.724871   5.673120   6.420421   2.433169   6.044035
    20  C    4.251007   4.956135   6.147190   3.719205   6.428095
    21  C    4.893060   6.537492   7.460501   3.723969   7.252819
    22  C    5.193104   6.311748   7.426614   4.311565   7.508963
    23  C    6.130262   7.952709   8.811553   4.848184   8.466093
    24  C    8.585815  10.344793  11.245206   7.285831  10.918750
    25  C    9.212801  10.939597  11.925273   8.038578  11.572590
    26  C   10.364061  11.930473  13.004018   9.250358  12.745833
    27  C    8.894455  10.739145  11.684847   7.794523  11.204201
    28  C   11.139981  12.672199  13.791215  10.126577  13.507814
    29  C    9.761163  11.534322  12.530126   8.789521  12.037087
    30  C   10.854563  12.478686  13.560996   9.909056  13.169214
    31  H    1.133116   2.885787   3.359131   2.226208   2.711056
    32  H    3.393671   1.134693   2.171645   4.530263   3.461598
    33  H    3.326697   2.180068   1.121117   4.382944   2.163208
    34  H    3.861804   2.176584   1.119144   5.278984   2.168346
    35  H    2.176340   4.655509   4.882388   1.126113   4.023303
    36  H    2.191703   4.135294   4.249833   1.129360   3.771785
    37  H    2.696176   2.852715   2.186428   4.077854   1.122762
    38  H    3.303265   3.500650   2.193431   4.333376   1.122909
    39  H    3.673843   2.189664   3.490912   4.952591   4.170426
    40  H    4.235288   2.165467   2.730794   5.725757   3.636548
    41  H    3.073124   2.197092   2.782788   4.568051   2.913851
    42  H    4.014157   6.247340   6.800990   2.606979   6.186262
    43  H    4.946183   4.632236   5.975542   4.930664   6.688453
    44  H    7.495139   8.894802   9.934656   6.350409   9.852783
    45  H    9.368075  11.020392  11.931918   8.049304  11.688670
    46  H    8.565333  10.513597  11.285397   7.179407  10.826575
    47  H    8.099290  10.083396  10.934400   6.964116  10.358759
    48  H   12.082891  13.512171  14.679415  11.099316  14.457978
    49  H    9.744930  11.568761  12.519239   8.856419  11.936580
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494031   0.000000
    18  C    3.366944   4.603461   0.000000
    19  C    3.752826   2.400517   6.355029   0.000000
    20  C    2.511971   1.380266   5.603073   2.769196   0.000000
    21  C    4.323706   2.831990   7.158071   1.381699   2.473429
    22  C    3.904669   2.523362   6.906963   2.459530   1.499400
    23  C    5.799358   4.311424   8.525642   2.427601   3.887443
    24  C    8.095956   6.605900  10.882640   4.877490   5.898376
    25  C    8.759853   7.302161  11.286175   5.638928   6.564032
    26  C    9.690047   8.265821  12.226300   6.837203   7.367880
    27  C    8.745495   7.331940  10.958435   5.529977   6.785291
    28  C   10.524142   9.149727  12.817402   7.772949   8.271908
    29  C    9.639835   8.293761  11.591664   6.626185   7.738989
    30  C   10.492187   9.153082  12.510733   7.670492   8.430878
    31  H    3.093116   3.404569   3.096895   4.012778   4.665911
    32  H    2.533560   4.022976   2.162007   6.141722   4.948977
    33  H    3.827589   5.026435   3.451287   6.565021   6.225762
    34  H    4.571586   5.882162   2.596878   7.469359   7.075749
    35  H    3.881768   3.369911   5.340036   2.577197   4.508705
    36  H    3.216780   2.941817   5.272465   2.956190   4.129149
    37  H    4.606193   5.453816   2.961974   6.329299   6.782538
    38  H    5.129970   5.968245   4.221010   6.764331   7.333271
    39  H    3.199171   4.332570   1.116439   6.194593   5.116873
    40  H    4.275609   5.608977   1.116450   7.441857   6.564478
    41  H    3.881851   4.895249   1.115944   6.281717   5.982199
    42  H    4.609848   3.391175   6.910762   1.113418   3.881655
    43  H    2.542077   2.541085   5.206324   4.627841   1.937479
    44  H    6.513085   5.078046   9.455961   3.994255   4.114807
    45  H    8.689401   7.216176  11.629947   5.663405   6.391346
    46  H    8.372348   6.882512  11.100942   4.876176   6.373204
    47  H    8.194643   6.792660  10.338291   4.800946   6.434424
    48  H   11.333602   9.986182  13.633335   8.739849   9.025614
    49  H    9.846901   8.565745  11.526474   6.869940   8.153082
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449375   0.000000
    23  C    1.486194   2.589268   0.000000
    24  C    3.811635   4.414913   2.455816   0.000000
    25  C    4.585607   5.104475   3.294350   1.503624   0.000000
    26  C    5.670948   5.916766   4.511264   2.541769   1.409644
    27  C    4.714459   5.437935   3.469923   2.508069   1.397950
    28  C    6.667757   6.889926   5.568816   3.832698   2.447266
    29  C    5.853051   6.465471   4.740984   3.796627   2.429609
    30  C    6.735649   7.123027   5.652375   4.310004   2.806738
    31  H    5.148864   5.507711   6.293893   8.721057   9.175856
    32  H    6.844830   6.402915   8.310707  10.628432  11.270742
    33  H    7.574020   7.507487   8.929827  11.325175  12.127195
    34  H    8.488360   8.398887   9.848824  12.282535  12.912011
    35  H    3.954089   4.833536   4.807858   7.189523   7.865134
    36  H    4.168812   4.725107   5.246462   7.601491   8.521512
    37  H    7.532138   7.821158   8.699997  11.145747  11.666598
    38  H    8.025477   8.366779   9.177612  11.609878  12.329585
    39  H    6.813456   6.408828   8.179332  10.445691  10.762050
    40  H    8.234052   7.919967   9.619175  11.968828  12.375064
    41  H    7.196588   7.146505   8.469782  10.846557  11.185844
    42  H    2.161690   3.469876   2.602685   4.921354   5.673156
    43  H    4.398765   3.223700   5.768139   7.584377   8.182805
    44  H    2.644728   2.629919   2.056322   2.089468   2.899228
    45  H    4.524378   4.910222   3.313904   1.129050   2.156864
    46  H    4.063570   4.956781   2.602808   1.130186   2.143512
    47  H    4.205548   5.168767   2.967503   2.689298   2.156880
    48  H    7.579243   7.665180   6.536355   4.718356   3.443271
    49  H    6.281948   6.988274   5.261390   4.677267   3.428332
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418466   0.000000
    28  C    1.406053   2.804602   0.000000
    29  C    2.802619   1.389293   2.442383   0.000000
    30  C    2.420668   2.415020   1.403191   1.408129   0.000000
    31  H   10.319929   8.705869  10.970419   9.441106  10.557637
    32  H   12.183694  11.194518  12.964359  12.017907  12.878319
    33  H   13.205252  11.994705  14.082987  12.930093  13.945590
    34  H   13.968180  12.636078  14.708347  13.425186  14.444450
    35  H    9.151258   7.464159   9.968732   8.417579   9.629593
    36  H    9.739349   8.401421  10.719458   9.493605  10.598529
    37  H   12.831874  11.181192  13.491244  11.905120  13.050154
    38  H   13.545372  11.960939  14.345738  12.832741  14.004684
    39  H   11.613110  10.464273  12.149732  11.035934  11.869714
    40  H   13.290511  12.057852  13.869800  12.671468  13.568908
    41  H   12.185952  10.729420  12.722460  11.311120  12.303313
    42  H    6.983786   5.406484   7.894653   6.512309   7.679569
    43  H    8.799060   8.474992   9.631233   9.320747   9.865951
    44  H    3.565699   3.756716   4.768712   4.900641   5.319141
    45  H    2.629476   3.419463   4.025854   4.573692   4.809054
    46  H    3.324288   2.704364   4.493543   4.038375   4.766371
    47  H    3.415173   1.105496   3.910029   2.167022   3.422166
    48  H    2.178505   3.903521   1.098920   3.440863   2.179085
    49  H    3.901735   2.169688   3.433872   1.099154   2.173668
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911153   0.000000
    33  H    4.080149   2.376936   0.000000
    34  H    4.152505   2.608979   1.813481   0.000000
    35  H    2.410711   5.474220   5.154602   5.888940   0.000000
    36  H    3.118460   4.683552   4.136528   5.359112   1.830959
    37  H    2.524632   3.915586   3.107496   2.483673   4.250732
    38  H    3.679687   4.308917   2.457593   2.603990   4.578208
    39  H    3.433956   2.510910   4.315360   3.656670   5.608132
    40  H    4.118404   2.460648   3.619662   2.350847   6.355348
    41  H    2.583595   3.112087   3.859804   2.879422   4.969248
    42  H    4.213351   6.842761   6.963523   7.851135   2.282869
    43  H    5.400073   4.219450   6.002293   6.720857   5.893502
    44  H    7.725613   9.024258   9.983387  10.941356   6.557763
    45  H    9.589710  11.212951  11.933612  12.980535   8.043278
    46  H    8.706451  10.878922  11.350715  12.343773   6.946628
    47  H    7.904392  10.612220  11.249692  11.895890   6.538228
    48  H   11.919806  13.750852  14.964194  15.581983  10.989055
    49  H    9.314058  12.136567  12.994416  13.374562   8.381053
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.441617   0.000000
    38  H    4.218996   1.838457   0.000000
    39  H    5.617619   3.931267   5.242411   0.000000
    40  H    6.181774   3.395663   4.501569   1.812014   0.000000
    41  H    5.238958   2.326052   3.934424   1.814695   1.814795
    42  H    3.070116   6.428384   6.790784   6.864626   7.998454
    43  H    5.234676   7.072244   7.629939   4.584329   5.944597
    44  H    6.675821  10.137262  10.634012   8.935702  10.495453
    45  H    8.262768  11.984937  12.365046  11.174970  12.695311
    46  H    7.436277  11.061800  11.436049  10.763965  12.200808
    47  H    7.570003  10.333982  11.069618   9.934603  11.448944
    48  H   11.685161  14.443510  15.318229  12.915671  14.664254
    49  H    9.629943  11.713573  12.720458  11.002868  12.597261
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.684701   0.000000
    43  H    5.901326   5.722964   0.000000
    44  H    9.590568   4.505022   5.626906   0.000000
    45  H   11.672325   5.785989   7.947005   2.365345   0.000000
    46  H   10.986014   4.672353   8.170380   2.971284   1.834466
    47  H   10.046884   4.520213   8.229587   3.863854   3.760866
    48  H   13.580978   8.920280  10.257861   5.513304   4.717731
    49  H   11.149074   6.657941   9.744828   5.726576   5.545381
                   46         47         48         49
    46  H    0.000000
    47  H    2.549288   0.000000
    48  H    5.433464   5.008937   0.000000
    49  H    4.767607   2.509682   4.343183   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.278174    1.734118   -0.688370
      2          9           0        7.275860   -1.504439    2.651196
      3          8           0       -5.243047   -1.896468   -0.878150
      4          8           0       -4.023178    2.238601    0.682513
      5          8           0       -1.400907    3.006932    0.639098
      6          8           0        1.036114    2.382934   -0.082692
      7          8           0        1.880823   -1.499542   -1.580852
      8          7           0       -4.549086    0.036430    0.380176
      9          7           0       -1.939967   -0.383120   -0.722353
     10          7           0        2.783215    0.600855   -1.419620
     11          6           0       -4.197041   -1.281517   -0.111553
     12          6           0       -5.873934    0.213398    0.965121
     13          6           0       -6.952460   -0.528381    0.159663
     14          6           0       -3.007820   -1.273554   -1.113686
     15          6           0       -6.498471   -1.927323   -0.204509
     16          6           0       -3.660858    1.095773    0.322512
     17          6           0       -2.255616    0.851890   -0.122399
     18          6           0       -5.932933   -0.216137    2.432697
     19          6           0       -0.653660   -0.659626   -1.077144
     20          6           0       -1.256764    1.782622    0.080499
     21          6           0        0.397740    0.214922   -0.880119
     22          6           0        0.171701    1.520235   -0.292113
     23          6           0        1.735033   -0.284654   -1.293450
     24          6           0        4.109651    0.150449   -1.743902
     25          6           0        4.947754   -0.260352   -0.565042
     26          6           0        6.004521    0.546505   -0.096725
     27          6           0        4.693344   -1.478712    0.071462
     28          6           0        6.797988    0.132693    0.987783
     29          6           0        5.462533   -1.906077    1.146563
     30          6           0        6.519328   -1.096250    1.605029
     31          1           0       -3.971225   -1.948059    0.776525
     32          1           0       -6.111531    1.322177    0.924067
     33          1           0       -7.173705    0.046415   -0.777121
     34          1           0       -7.891473   -0.578805    0.766453
     35          1           0       -2.615946   -2.327150   -1.180779
     36          1           0       -3.398870   -0.970509   -2.128918
     37          1           0       -6.415667   -2.575618    0.708427
     38          1           0       -7.187737   -2.404957   -0.951304
     39          1           0       -5.175946    0.339332    3.036734
     40          1           0       -6.947721    0.017371    2.835363
     41          1           0       -5.746355   -1.310902    2.542284
     42          1           0       -0.464320   -1.654284   -1.540291
     43          1           0       -2.331924    3.196594    0.854152
     44          1           0        2.698603    1.511375   -1.020922
     45          1           0        4.625638    0.992757   -2.290736
     46          1           0        4.027082   -0.734725   -2.441736
     47          1           0        3.858393   -2.102531   -0.297086
     48          1           0        7.621558    0.765656    1.346554
     49          1           0        5.257043   -2.865459    1.642042
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3639423      0.0547448      0.0530024
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.1101358167 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330550223199     A.U. after   11 cycles
             Convg  =    0.9070D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000001811   -0.000003707    0.000000744
      2        9          -0.000013115    0.000001382   -0.000017422
      3        8          -0.000018750   -0.000018705   -0.000009171
      4        8          -0.000002809    0.000022902    0.000005158
      5        8          -0.000025152   -0.000013286    0.000000586
      6        8          -0.000014559   -0.000004538   -0.000001883
      7        8          -0.000014355   -0.000049726   -0.000008399
      8        7           0.000065566   -0.000015348   -0.000022254
      9        7           0.000008338   -0.000020077    0.000018760
     10        7          -0.000096027   -0.000001757   -0.000006260
     11        6           0.000007896   -0.000056177    0.000019103
     12        6           0.000051448   -0.000022068   -0.000006033
     13        6          -0.000003138    0.000011085   -0.000017933
     14        6          -0.000036585    0.000012571   -0.000012929
     15        6           0.000008991    0.000015515    0.000011367
     16        6          -0.000054324    0.000058107    0.000028606
     17        6          -0.000004810   -0.000023567    0.000009032
     18        6           0.000003934    0.000009938   -0.000026087
     19        6           0.000027076   -0.000024048   -0.000018996
     20        6          -0.000024624    0.000037617   -0.000000151
     21        6           0.000001301    0.000023262   -0.000010916
     22        6           0.000032694    0.000044524    0.000031256
     23        6          -0.000043102    0.000034027    0.000019805
     24        6           0.000059175    0.000007013   -0.000000231
     25        6          -0.000014363    0.000058957    0.000033886
     26        6           0.000008920   -0.000007959    0.000009201
     27        6           0.000020100   -0.000016309    0.000005549
     28        6          -0.000005339    0.000016027    0.000009620
     29        6          -0.000019188   -0.000003927   -0.000032047
     30        6           0.000006149   -0.000006660   -0.000008296
     31        1          -0.000009202   -0.000002292   -0.000017644
     32        1          -0.000000748    0.000006470    0.000006547
     33        1           0.000004216   -0.000000112    0.000008449
     34        1           0.000000567    0.000003033    0.000003293
     35        1          -0.000001614   -0.000001104    0.000005539
     36        1          -0.000000908    0.000000183    0.000011275
     37        1           0.000004885   -0.000004398   -0.000010863
     38        1           0.000007164   -0.000006566    0.000001163
     39        1          -0.000001231    0.000002062    0.000001307
     40        1           0.000003005    0.000002842   -0.000001606
     41        1           0.000002396   -0.000001197   -0.000002834
     42        1           0.000012886   -0.000008852   -0.000001891
     43        1           0.000007480   -0.000012913   -0.000004317
     44        1           0.000020267    0.000004174   -0.000002324
     45        1           0.000022940   -0.000004978   -0.000017640
     46        1          -0.000002053   -0.000025392    0.000012328
     47        1           0.000018015   -0.000012644    0.000010740
     48        1          -0.000002679   -0.000000513   -0.000001882
     49        1           0.000001455   -0.000002871   -0.000003305
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000096027 RMS     0.000021188

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000121633 RMS     0.000015278
 Search for a local minimum.
 Step number  27 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25   26   27
 DE= -5.06D-07 DEPred=-3.36D-07 R= 1.50D+00
 Trust test= 1.50D+00 RLast= 1.36D-02 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00085   0.00150   0.00294   0.00415   0.00603
     Eigenvalues ---    0.00847   0.00911   0.01094   0.01142   0.01233
     Eigenvalues ---    0.01282   0.01459   0.01573   0.01607   0.01619
     Eigenvalues ---    0.01718   0.01858   0.01945   0.02056   0.02092
     Eigenvalues ---    0.02149   0.02155   0.02156   0.02158   0.02176
     Eigenvalues ---    0.02209   0.02258   0.02291   0.02413   0.03096
     Eigenvalues ---    0.03428   0.03834   0.04041   0.04402   0.04467
     Eigenvalues ---    0.04809   0.04837   0.04954   0.05214   0.05324
     Eigenvalues ---    0.05497   0.05601   0.05760   0.05777   0.05983
     Eigenvalues ---    0.06033   0.06229   0.06337   0.06739   0.07990
     Eigenvalues ---    0.08148   0.08734   0.09552   0.10315   0.10493
     Eigenvalues ---    0.11661   0.12142   0.13572   0.14983   0.15135
     Eigenvalues ---    0.15465   0.15752   0.15922   0.15984   0.16000
     Eigenvalues ---    0.16005   0.16079   0.16115   0.17284   0.17840
     Eigenvalues ---    0.19810   0.20725   0.21464   0.22353   0.22615
     Eigenvalues ---    0.23422   0.23496   0.23646   0.24068   0.24520
     Eigenvalues ---    0.24667   0.24873   0.24957   0.25050   0.25107
     Eigenvalues ---    0.25141   0.25301   0.25568   0.27997   0.28181
     Eigenvalues ---    0.28938   0.29979   0.30511   0.31738   0.32494
     Eigenvalues ---    0.32890   0.33468   0.33589   0.33865   0.33914
     Eigenvalues ---    0.33925   0.33968   0.34093   0.34141   0.34218
     Eigenvalues ---    0.34235   0.34257   0.34266   0.34591   0.34798
     Eigenvalues ---    0.35258   0.35308   0.35347   0.35581   0.36522
     Eigenvalues ---    0.38376   0.38806   0.39231   0.40401   0.42449
     Eigenvalues ---    0.43017   0.43177   0.44100   0.44825   0.45093
     Eigenvalues ---    0.46404   0.46650   0.48405   0.49822   0.52203
     Eigenvalues ---    0.53127   0.53336   0.56835   0.58153   0.66123
     Eigenvalues ---    0.70230   0.70817   0.79113   0.91300   0.93633
     Eigenvalues ---    1.000541000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-9.83888102D-08.
 DIIS coeffs:      1.32521     -0.26975     -0.07254     -0.00448      0.02156
 Iteration  1 RMS(Cart)=  0.00210579 RMS(Int)=  0.00000123
 Iteration  2 RMS(Cart)=  0.00000223 RMS(Int)=  0.00000016
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000016
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56011   0.00000   0.00001  -0.00003  -0.00001   2.56010
    R2        2.55876   0.00002   0.00002   0.00000   0.00003   2.55879
    R3        2.71224   0.00000  -0.00003  -0.00008  -0.00011   2.71213
    R4        2.69300   0.00003   0.00000   0.00001   0.00001   2.69300
    R5        2.36551   0.00002   0.00000   0.00001   0.00001   2.36551
    R6        3.68741   0.00000   0.00009  -0.00004   0.00005   3.68746
    R7        2.55759  -0.00003  -0.00002   0.00001  -0.00001   2.55758
    R8        1.84092   0.00000  -0.00002   0.00001  -0.00002   1.84090
    R9        2.34152   0.00001  -0.00001   0.00002   0.00000   2.34152
   R10        3.96562   0.00000  -0.00009  -0.00026  -0.00035   3.96527
   R11        2.37521   0.00005   0.00002   0.00003   0.00005   2.37525
   R12        2.74024   0.00006   0.00006   0.00006   0.00012   2.74036
   R13        2.75712   0.00006   0.00001   0.00005   0.00006   2.75719
   R14        2.61472   0.00012   0.00007   0.00013   0.00020   2.61492
   R15        2.72954  -0.00001  -0.00005   0.00002  -0.00003   2.72952
   R16        2.66232   0.00001  -0.00002   0.00001  -0.00001   2.66232
   R17        2.57511   0.00000  -0.00003   0.00003   0.00000   2.57511
   R18        2.60394  -0.00001   0.00004  -0.00007  -0.00003   2.60391
   R19        2.71717  -0.00007   0.00000  -0.00016  -0.00016   2.71701
   R20        1.88515   0.00000  -0.00003   0.00000  -0.00003   1.88512
   R21        2.93886   0.00004   0.00003   0.00002   0.00005   2.93891
   R22        2.14128   0.00002   0.00004   0.00003   0.00007   2.14135
   R23        2.90442  -0.00001  -0.00002  -0.00013  -0.00014   2.90427
   R24        2.89181   0.00003   0.00003   0.00000   0.00003   2.89184
   R25        2.14426   0.00001   0.00002   0.00002   0.00003   2.14429
   R26        2.86327   0.00001   0.00001  -0.00004  -0.00003   2.86324
   R27        2.11860   0.00001   0.00002   0.00001   0.00003   2.11864
   R28        2.11488   0.00000   0.00001   0.00000   0.00000   2.11488
   R29        2.12804   0.00000  -0.00001  -0.00001  -0.00001   2.12803
   R30        2.13418   0.00001   0.00001   0.00000   0.00001   2.13419
   R31        2.12171   0.00001   0.00001   0.00001   0.00003   2.12174
   R32        2.12199   0.00001   0.00002   0.00001   0.00003   2.12202
   R33        2.82331   0.00004   0.00003   0.00004   0.00007   2.82338
   R34        2.60833   0.00004   0.00000   0.00005   0.00005   2.60838
   R35        2.10976   0.00000   0.00000   0.00001   0.00000   2.10977
   R36        2.10978   0.00000   0.00000   0.00000   0.00000   2.10978
   R37        2.10883   0.00000   0.00000   0.00000  -0.00001   2.10882
   R38        2.61103   0.00006  -0.00001   0.00007   0.00006   2.61109
   R39        2.10405   0.00001   0.00000   0.00001   0.00001   2.10406
   R40        2.83345  -0.00001  -0.00004   0.00002  -0.00003   2.83343
   R41        2.73892   0.00003   0.00002   0.00006   0.00008   2.73900
   R42        2.80850   0.00006   0.00003   0.00006   0.00009   2.80859
   R43        2.84144   0.00000   0.00000   0.00002   0.00002   2.84146
   R44        2.13360  -0.00003  -0.00003  -0.00004  -0.00007   2.13353
   R45        2.13574   0.00003   0.00005   0.00004   0.00009   2.13583
   R46        2.66384  -0.00001   0.00001  -0.00002  -0.00002   2.66382
   R47        2.64174   0.00003   0.00004   0.00000   0.00004   2.64178
   R48        2.65706   0.00002   0.00001  -0.00002  -0.00001   2.65705
   R49        2.62538   0.00004   0.00002   0.00006   0.00008   2.62546
   R50        2.08908   0.00002   0.00002   0.00002   0.00004   2.08912
   R51        2.65165   0.00003   0.00003   0.00002   0.00005   2.65170
   R52        2.07666   0.00000   0.00001   0.00000   0.00000   2.07666
   R53        2.66098   0.00001   0.00000  -0.00002  -0.00002   2.66096
   R54        2.07710   0.00000  -0.00001   0.00001   0.00000   2.07710
    A1        1.98104   0.00001   0.00006   0.00004   0.00010   1.98114
    A2        1.94875  -0.00003  -0.00004  -0.00002  -0.00006   1.94869
    A3        2.05630   0.00000   0.00009   0.00017   0.00026   2.05655
    A4        2.12454  -0.00003  -0.00008  -0.00017  -0.00025   2.12429
    A5        2.10222   0.00003  -0.00003  -0.00002  -0.00004   2.10218
    A6        2.08305   0.00001   0.00003   0.00002   0.00005   2.08310
    A7        2.09697  -0.00001  -0.00002   0.00005   0.00003   2.09700
    A8        2.09467   0.00000   0.00002   0.00001   0.00003   2.09471
    A9        2.11892  -0.00002   0.00012  -0.00014  -0.00002   2.11890
   A10        2.07765  -0.00001  -0.00004   0.00005   0.00000   2.07766
   A11        2.04237   0.00003   0.00012   0.00013   0.00025   2.04262
   A12        1.97535  -0.00001   0.00009   0.00010   0.00019   1.97554
   A13        1.78781   0.00001   0.00004   0.00004   0.00009   1.78790
   A14        1.88790   0.00000  -0.00004  -0.00001  -0.00005   1.88785
   A15        1.98178   0.00000  -0.00010  -0.00019  -0.00028   1.98149
   A16        1.89362   0.00000   0.00003   0.00008   0.00011   1.89373
   A17        1.93441   0.00000  -0.00003  -0.00002  -0.00005   1.93436
   A18        1.94825   0.00000   0.00000  -0.00001  -0.00001   1.94824
   A19        1.96650   0.00001   0.00002   0.00012   0.00014   1.96664
   A20        1.86937   0.00000  -0.00009  -0.00006  -0.00015   1.86922
   A21        1.91778   0.00000   0.00006  -0.00003   0.00003   1.91782
   A22        1.88148   0.00000   0.00004  -0.00001   0.00002   1.88150
   A23        1.87644   0.00000  -0.00003  -0.00002  -0.00005   1.87639
   A24        1.94046   0.00001   0.00004   0.00001   0.00004   1.94051
   A25        1.90597   0.00000   0.00002   0.00000   0.00002   1.90599
   A26        1.90328   0.00000   0.00002  -0.00004  -0.00002   1.90326
   A27        1.90887   0.00000  -0.00003   0.00002  -0.00001   1.90886
   A28        1.91784   0.00000  -0.00001   0.00002   0.00001   1.91784
   A29        1.88658   0.00000  -0.00004   0.00000  -0.00005   1.88654
   A30        1.97567   0.00002  -0.00004  -0.00008  -0.00011   1.97556
   A31        1.91309  -0.00001   0.00001   0.00006   0.00007   1.91316
   A32        1.91147  -0.00001  -0.00003   0.00000  -0.00003   1.91144
   A33        1.87518  -0.00001   0.00003   0.00001   0.00004   1.87522
   A34        1.89216   0.00000   0.00004   0.00002   0.00006   1.89222
   A35        1.89440   0.00000  -0.00001  -0.00001  -0.00003   1.89438
   A36        1.93647   0.00001   0.00006   0.00006   0.00012   1.93659
   A37        1.90911   0.00000  -0.00001   0.00001   0.00000   1.90911
   A38        1.80862   0.00000  -0.00001  -0.00004  -0.00005   1.80856
   A39        1.93883   0.00000   0.00000   0.00000   0.00000   1.93883
   A40        1.94835   0.00000  -0.00001  -0.00002  -0.00003   1.94832
   A41        1.91817   0.00000  -0.00003  -0.00001  -0.00004   1.91813
   A42        2.09577   0.00001  -0.00003  -0.00003  -0.00007   2.09570
   A43        2.10240  -0.00001   0.00001  -0.00003  -0.00002   2.10239
   A44        2.08430   0.00000   0.00002   0.00008   0.00010   2.08439
   A45        2.07219   0.00000   0.00002   0.00003   0.00004   2.07223
   A46        2.08469   0.00000  -0.00002  -0.00001  -0.00003   2.08466
   A47        2.12564   0.00000   0.00000  -0.00001   0.00000   2.12564
   A48        1.93165   0.00000  -0.00004  -0.00005  -0.00009   1.93156
   A49        1.89887   0.00000   0.00001   0.00000   0.00001   1.89888
   A50        1.94238   0.00000   0.00000   0.00000   0.00000   1.94238
   A51        1.89347   0.00000   0.00000   0.00000   0.00001   1.89348
   A52        1.89822   0.00000   0.00003   0.00004   0.00007   1.89829
   A53        1.89836   0.00000   0.00000   0.00000   0.00000   1.89836
   A54        2.15644   0.00000   0.00000   0.00000   0.00000   2.15644
   A55        2.03766  -0.00002  -0.00006  -0.00004  -0.00010   2.03756
   A56        2.08904   0.00002   0.00007   0.00004   0.00010   2.08914
   A57        2.20630   0.00000   0.00003   0.00000   0.00003   2.20633
   A58        1.94156  -0.00001  -0.00004  -0.00002  -0.00006   1.94151
   A59        2.13518   0.00001   0.00001   0.00002   0.00003   2.13521
   A60        2.10507  -0.00001  -0.00002  -0.00002  -0.00004   2.10503
   A61        2.01782   0.00002  -0.00001   0.00000  -0.00001   2.01782
   A62        2.16023  -0.00001   0.00003   0.00002   0.00005   2.16028
   A63        2.09530   0.00001   0.00002   0.00000   0.00002   2.09532
   A64        2.19791  -0.00001  -0.00002   0.00000  -0.00003   2.19788
   A65        1.98996   0.00000   0.00001   0.00000   0.00001   1.98997
   A66        2.10828  -0.00001   0.00002  -0.00007  -0.00004   2.10824
   A67        2.08618   0.00001  -0.00006   0.00005  -0.00002   2.08616
   A68        2.08739   0.00000   0.00004   0.00003   0.00007   2.08746
   A69        2.00750  -0.00003   0.00004  -0.00014  -0.00010   2.00740
   A70        1.87248  -0.00001  -0.00006  -0.00002  -0.00007   1.87241
   A71        1.89357   0.00001   0.00010   0.00001   0.00011   1.89367
   A72        1.90584   0.00002  -0.00010   0.00014   0.00004   1.90588
   A73        1.88686   0.00001   0.00002   0.00002   0.00004   1.88690
   A74        1.89509   0.00000  -0.00002   0.00000  -0.00002   1.89507
   A75        2.11993   0.00003   0.00000   0.00012   0.00011   2.12004
   A76        2.08707  -0.00004   0.00000  -0.00012  -0.00012   2.08695
   A77        2.07604   0.00001   0.00000   0.00001   0.00001   2.07604
   A78        2.10378   0.00000  -0.00002   0.00000  -0.00002   2.10376
   A79        2.07243   0.00000   0.00003   0.00000   0.00004   2.07246
   A80        2.10697   0.00000  -0.00001   0.00000  -0.00001   2.10695
   A81        2.11727   0.00000   0.00000   0.00000   0.00000   2.11728
   A82        2.06855  -0.00001   0.00003  -0.00006  -0.00003   2.06852
   A83        2.09736   0.00001  -0.00003   0.00005   0.00003   2.09738
   A84        2.07714   0.00001   0.00001   0.00001   0.00002   2.07716
   A85        2.10043   0.00000   0.00002   0.00001   0.00003   2.10046
   A86        2.10561  -0.00001  -0.00003  -0.00002  -0.00005   2.10556
   A87        2.08353  -0.00001  -0.00001  -0.00002  -0.00003   2.08350
   A88        2.11043   0.00000  -0.00003   0.00001  -0.00002   2.11042
   A89        2.08922   0.00000   0.00004   0.00001   0.00005   2.08927
   A90        2.08626   0.00000  -0.00003   0.00000  -0.00003   2.08623
   A91        2.09151   0.00000   0.00003  -0.00001   0.00002   2.09154
   A92        2.10541   0.00000   0.00000   0.00000   0.00000   2.10542
    D1       -0.91885   0.00001   0.00034   0.00044   0.00078  -0.91807
    D2       -3.05941   0.00001   0.00038   0.00059   0.00097  -3.05844
    D3        1.17986   0.00001   0.00042   0.00059   0.00101   1.18086
    D4        1.01999   0.00000  -0.00018  -0.00007  -0.00025   1.01974
    D5       -1.12496  -0.00001  -0.00021  -0.00012  -0.00034  -1.12529
    D6        3.11323   0.00000  -0.00017  -0.00009  -0.00026   3.11297
    D7       -0.05314   0.00000   0.00000   0.00010   0.00010  -0.05304
    D8        3.10570   0.00000   0.00000   0.00011   0.00011   3.10582
    D9        0.77765  -0.00001  -0.00034  -0.00055  -0.00088   0.77677
   D10        2.80638   0.00001  -0.00029  -0.00055  -0.00084   2.80554
   D11       -1.31779   0.00000  -0.00038  -0.00064  -0.00102  -1.31881
   D12       -2.38138  -0.00001  -0.00098  -0.00193  -0.00291  -2.38428
   D13       -0.35265   0.00001  -0.00093  -0.00193  -0.00286  -0.35551
   D14        1.80636   0.00000  -0.00101  -0.00203  -0.00304   1.80332
   D15       -0.72024   0.00000   0.00022   0.00037   0.00059  -0.71966
   D16        1.44744   0.00000   0.00031   0.00042   0.00073   1.44817
   D17       -2.77592   0.00000   0.00023   0.00043   0.00065  -2.77527
   D18        2.43855   0.00000   0.00085   0.00173   0.00258   2.44114
   D19       -1.67695   0.00000   0.00094   0.00178   0.00272  -1.67423
   D20        0.38287   0.00000   0.00086   0.00179   0.00265   0.38553
   D21        3.06767   0.00000   0.00072   0.00127   0.00199   3.06965
   D22       -0.11445   0.00001   0.00082   0.00163   0.00245  -0.11200
   D23       -0.09182   0.00000   0.00006  -0.00015  -0.00008  -0.09190
   D24        3.00926   0.00001   0.00016   0.00021   0.00037   3.00963
   D25       -0.65715   0.00000   0.00006   0.00018   0.00024  -0.65691
   D26       -2.75021  -0.00001   0.00004   0.00017   0.00021  -2.75000
   D27        1.45643   0.00000   0.00007   0.00015   0.00022   1.45665
   D28        2.62404  -0.00001  -0.00020  -0.00047  -0.00067   2.62337
   D29        0.53098  -0.00001  -0.00022  -0.00048  -0.00070   0.53028
   D30       -1.54557   0.00000  -0.00019  -0.00050  -0.00069  -1.54626
   D31        0.19657   0.00000  -0.00022  -0.00056  -0.00077   0.19580
   D32       -2.98344   0.00000  -0.00019  -0.00043  -0.00062  -2.98406
   D33       -3.08442   0.00000   0.00004   0.00009   0.00013  -3.08429
   D34        0.01875   0.00000   0.00007   0.00022   0.00029   0.01903
   D35        3.00373   0.00000   0.00012   0.00036   0.00049   3.00422
   D36       -0.14805   0.00000   0.00015   0.00048   0.00063  -0.14742
   D37        0.00267   0.00000  -0.00014  -0.00029  -0.00043   0.00224
   D38        3.13407   0.00000  -0.00011  -0.00017  -0.00028   3.13379
   D39       -0.11719   0.00001   0.00046   0.00036   0.00082  -0.11637
   D40        3.08004   0.00001   0.00046   0.00021   0.00066   3.08070
   D41       -2.93423   0.00000  -0.00026   0.00021  -0.00005  -2.93428
   D42        0.26301   0.00000  -0.00027   0.00006  -0.00021   0.26279
   D43       -1.51419   0.00000  -0.00076   0.00033  -0.00043  -1.51462
   D44        2.64516   0.00000  -0.00062   0.00026  -0.00036   2.64479
   D45        0.60091   0.00000  -0.00062   0.00026  -0.00036   0.60054
   D46        1.30910   0.00000  -0.00008   0.00046   0.00039   1.30949
   D47       -0.81474   0.00000   0.00006   0.00039   0.00045  -0.81429
   D48       -2.85899   0.00000   0.00006   0.00039   0.00045  -2.85854
   D49        2.86235   0.00000   0.00057   0.00108   0.00165   2.86400
   D50       -1.30624   0.00000   0.00058   0.00112   0.00170  -1.30454
   D51        0.73791   0.00000   0.00061   0.00112   0.00172   0.73964
   D52        0.72615   0.00000   0.00048   0.00103   0.00152   0.72767
   D53        2.84074   0.00000   0.00049   0.00107   0.00157   2.84231
   D54       -1.39829   0.00000   0.00052   0.00107   0.00159  -1.39670
   D55       -1.41047   0.00000   0.00054   0.00108   0.00162  -1.40885
   D56        0.70412   0.00000   0.00055   0.00112   0.00167   0.70579
   D57        2.74827   0.00000   0.00057   0.00112   0.00169   2.74997
   D58        0.78432   0.00000  -0.00007  -0.00006  -0.00012   0.78419
   D59       -1.32355   0.00000  -0.00007  -0.00009  -0.00016  -1.32371
   D60        2.90160   0.00001  -0.00004  -0.00006  -0.00010   2.90150
   D61       -1.41048  -0.00001  -0.00013  -0.00019  -0.00032  -1.41081
   D62        2.76484  -0.00001  -0.00013  -0.00022  -0.00035   2.76448
   D63        0.70680   0.00000  -0.00011  -0.00019  -0.00030   0.70650
   D64        2.83270   0.00000  -0.00015  -0.00015  -0.00030   2.83241
   D65        0.72484   0.00000  -0.00015  -0.00018  -0.00033   0.72451
   D66       -1.33320   0.00000  -0.00012  -0.00015  -0.00027  -1.33347
   D67        0.98884   0.00000  -0.00001  -0.00010  -0.00012   0.98872
   D68        3.06769   0.00000  -0.00003  -0.00013  -0.00016   3.06753
   D69       -1.12411   0.00000  -0.00002  -0.00013  -0.00015  -1.12426
   D70       -3.10998   0.00000   0.00004  -0.00005  -0.00001  -3.10998
   D71       -1.03113   0.00000   0.00003  -0.00007  -0.00004  -1.03117
   D72        1.06026   0.00000   0.00003  -0.00007  -0.00004   1.06023
   D73       -1.06683   0.00000   0.00010  -0.00009   0.00001  -1.06682
   D74        1.01202   0.00000   0.00009  -0.00011  -0.00003   1.01200
   D75        3.10341   0.00000   0.00009  -0.00011  -0.00002   3.10339
   D76       -0.94493   0.00000   0.00003  -0.00013  -0.00011  -0.94504
   D77        1.18275   0.00000   0.00006  -0.00008  -0.00002   1.18273
   D78       -2.95273   0.00000   0.00001  -0.00011  -0.00010  -2.95283
   D79        1.16123   0.00000   0.00005  -0.00012  -0.00006   1.16117
   D80       -2.99427   0.00000   0.00008  -0.00006   0.00002  -2.99425
   D81       -0.84657   0.00000   0.00004  -0.00009  -0.00005  -0.84662
   D82       -3.05367   0.00000  -0.00002  -0.00010  -0.00012  -3.05378
   D83       -0.92598   0.00000   0.00001  -0.00004  -0.00003  -0.92601
   D84        1.22172   0.00000  -0.00003  -0.00007  -0.00011   1.22161
   D85       -2.96391   0.00000  -0.00010   0.00006  -0.00005  -2.96396
   D86        0.21704   0.00000  -0.00013  -0.00007  -0.00020   0.21684
   D87        0.21836   0.00000  -0.00020  -0.00030  -0.00050   0.21785
   D88       -2.88387   0.00000  -0.00023  -0.00043  -0.00066  -2.88453
   D89        3.13982   0.00000   0.00009   0.00010   0.00019   3.14000
   D90       -0.02080   0.00000   0.00009   0.00009   0.00018  -0.02063
   D91       -0.04142   0.00000   0.00012   0.00023   0.00035  -0.04107
   D92        3.08115   0.00000   0.00012   0.00022   0.00034   3.08148
   D93       -0.02204   0.00000   0.00004   0.00004   0.00008  -0.02196
   D94        3.10834   0.00000   0.00009   0.00015   0.00024   3.10858
   D95        3.13002   0.00000   0.00002  -0.00008  -0.00006   3.12996
   D96       -0.02278   0.00000   0.00007   0.00002   0.00009  -0.02269
   D97       -0.00792   0.00000  -0.00014  -0.00019  -0.00033  -0.00825
   D98        3.12748  -0.00001  -0.00017  -0.00032  -0.00049   3.12699
   D99       -3.13309   0.00000  -0.00014  -0.00018  -0.00032  -3.13341
   D100       0.00232  -0.00001  -0.00017  -0.00031  -0.00048   0.00184
   D101      -3.12959   0.00000   0.00007   0.00011   0.00018  -3.12941
   D102       0.01861   0.00001   0.00010   0.00025   0.00035   0.01897
   D103       0.02416   0.00000   0.00002  -0.00001   0.00001   0.02417
   D104      -3.11082   0.00000   0.00005   0.00013   0.00018  -3.11064
   D105      -0.19849   0.00001   0.00042   0.00066   0.00108  -0.19741
   D106       2.88817   0.00001   0.00043   0.00081   0.00124   2.88941
   D107       2.93149   0.00001   0.00047   0.00077   0.00124   2.93273
   D108      -0.26504   0.00001   0.00048   0.00092   0.00140  -0.26363
   D109      -1.85482   0.00001  -0.00055   0.00040  -0.00015  -1.85497
   D110       1.30585   0.00001  -0.00038   0.00028  -0.00010   1.30575
   D111       0.25084  -0.00001  -0.00067   0.00039  -0.00028   0.25056
   D112      -2.87167  -0.00001  -0.00049   0.00026  -0.00023  -2.87190
   D113       2.30962   0.00000  -0.00073   0.00048  -0.00025   2.30937
   D114      -0.81289   0.00000  -0.00055   0.00035  -0.00020  -0.81309
   D115       0.02062   0.00000   0.00010  -0.00016  -0.00006   0.02057
   D116      -3.11583   0.00000   0.00000  -0.00009  -0.00009  -3.11592
   D117      -3.13993   0.00000  -0.00007  -0.00003  -0.00011  -3.14004
   D118       0.00680   0.00000  -0.00018   0.00004  -0.00014   0.00666
   D119       3.11871   0.00000  -0.00001   0.00010   0.00009   3.11880
   D120      -0.02601   0.00000   0.00020  -0.00005   0.00015  -0.02586
   D121      -0.00428   0.00000   0.00016  -0.00003   0.00013  -0.00415
   D122       3.13418   0.00000   0.00038  -0.00018   0.00020   3.13438
   D123       3.14131   0.00000  -0.00002   0.00005   0.00002   3.14133
   D124       0.00290   0.00000  -0.00006   0.00002  -0.00004   0.00286
   D125      -0.00533   0.00000   0.00008  -0.00003   0.00006  -0.00528
   D126       3.13945   0.00000   0.00005  -0.00006  -0.00001   3.13944
   D127       0.00034   0.00000  -0.00004   0.00000  -0.00004   0.00030
   D128      -3.14119   0.00000  -0.00001  -0.00007  -0.00009  -3.14128
   D129      -3.13806   0.00000  -0.00026   0.00015  -0.00011  -3.13818
   D130       0.00359   0.00000  -0.00024   0.00008  -0.00016   0.00343
   D131      -3.14039   0.00000  -0.00002   0.00003   0.00000  -3.14039
   D132       0.00130   0.00000   0.00004   0.00000   0.00004   0.00134
   D133      -0.00200   0.00000   0.00001   0.00006   0.00007  -0.00193
   D134       3.13970   0.00000   0.00007   0.00003   0.00010   3.13980
   D135      -3.14031   0.00000   0.00000  -0.00002  -0.00001  -3.14032
   D136       0.00118   0.00000  -0.00006   0.00002  -0.00004   0.00113
   D137       0.00122   0.00000  -0.00002   0.00006   0.00003   0.00125
   D138      -3.14048   0.00000  -0.00009   0.00009   0.00000  -3.14048
         Item               Value     Threshold  Converged?
 Maximum Force            0.000122     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.009415     0.001800     NO 
 RMS     Displacement     0.002106     0.001200     NO 
 Predicted change in Energy=-1.453747D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.175269    1.281062    1.574417
      2          9           0       -7.275980   -0.096535   -2.844554
      3          8           0        5.295773   -2.093152   -0.155582
      4          8           0        4.107364    2.307215    0.353973
      5          8           0        1.497206    2.984319    0.798256
      6          8           0       -0.934825    2.112029    1.214725
      7          8           0       -1.806909   -2.024703    0.813703
      8          7           0        4.608171    0.204044   -0.383357
      9          7           0        2.013023   -0.657251    0.467291
     10          7           0       -2.683207   -0.074072    1.637743
     11          6           0        4.245424   -1.191763   -0.535127
     12          6           0        5.924952    0.620692   -0.853773
     13          6           0        7.006440   -0.411494   -0.497464
     14          6           0        3.074992   -1.633146    0.388956
     15          6           0        6.538366   -1.820862   -0.797971
     16          6           0        3.735626    1.126744    0.166249
     17          6           0        2.335211    0.714151    0.483802
     18          6           0        5.951776    0.904723   -2.357243
     19          6           0        0.729456   -1.058666    0.686944
     20          6           0        1.346013    1.640390    0.746067
     21          6           0       -0.312938   -0.184966    0.930343
     22          6           0       -0.079048    1.244139    0.991718
     23          6           0       -1.649548   -0.811608    1.102689
     24          6           0       -4.009505   -0.617023    1.753285
     25          6           0       -4.874165   -0.447908    0.534812
     26          6           0       -5.928233    0.487556    0.504531
     27          6           0       -4.647625   -1.248643   -0.588497
     28          6           0       -6.746444    0.611148   -0.632234
     29          6           0       -5.441607   -1.141489   -1.723558
     30          6           0       -6.495413   -0.207741   -1.743732
     31          1           0        3.993152   -1.381470   -1.623432
     32          1           0        6.179461    1.588533   -0.318911
     33          1           0        7.252820   -0.326067    0.592923
     34          1           0        7.933681   -0.185591   -1.081996
     35          1           0        2.669455   -2.601241   -0.019024
     36          1           0        3.488791   -1.824237    1.422261
     37          1           0        6.429752   -1.983320   -1.903610
     38          1           0        7.233740   -2.589080   -0.365246
     39          1           0        5.192457    1.677847   -2.625857
     40          1           0        6.962608    1.290626   -2.632482
     41          1           0        5.747299   -0.019708   -2.947951
     42          1           0        0.534573   -2.154406    0.654036
     43          1           0        2.426752    3.246642    0.671272
     44          1           0       -2.593130    0.917967    1.691404
     45          1           0       -4.503956   -0.110199    2.632674
     46          1           0       -3.926533   -1.722268    1.974588
     47          1           0       -3.814738   -1.975026   -0.559594
     48          1           0       -7.567765    1.341076   -0.648463
     49          1           0       -5.257892   -1.774567   -2.603106
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757799   0.000000
     3  O   12.081516  13.010227   0.000000
     4  O   10.405529  12.066031   4.586414   0.000000
     5  O    7.897492   9.986517   6.412460   2.732908   0.000000
     6  O    5.318096   7.846384   7.640788   5.118854   2.617081
     7  O    5.530763   6.856487   7.168842   7.345441   6.000643
     8  N   11.012512  12.140052   2.408690   2.284248   4.336386
     9  N    8.487103   9.877666   3.636788   3.631413   3.692782
    10  N    3.746318   6.417559   8.423587   7.309614   5.247318
    11  C   10.915855  11.801513   1.435197   3.612811   5.174000
    12  C   12.359108  13.369451   2.871983   2.758013   5.284021
    13  C   13.450461  14.477415   2.423064   4.064599   6.600159
    14  C    9.770633  10.952597   2.332380   4.073507   4.896725
    15  C   13.299875  14.071174   1.425076   4.927247   7.144999
    16  C   10.011623  11.481150   3.592405   1.251775   2.976666
    17  C    8.598785  10.203438   4.129733   2.386469   2.440246
    18  C   12.754012  13.274544   3.776891   3.566445   5.841669
    19  C    7.344193   8.802510   4.757232   4.780197   4.116741
    20  C    7.575287   9.499906   5.509348   2.867657   1.353414
    21  C    6.077088   7.920961   6.023126   5.107077   3.652182
    22  C    6.124118   8.265000   6.429814   4.366108   2.355893
    23  C    5.008388   6.910050   7.173777   6.590119   4.940021
    24  C    2.885351   5.663999   9.613061   8.740298   6.648730
    25  C    2.400623   4.160804  10.325266   9.396344   7.241820
    26  C    1.354746   3.657042  11.535776  10.200346   7.839467
    27  C    3.662144   3.650396   9.988582   9.496432   7.589466
    28  C    2.375781   2.382349  12.351333  11.029706   8.696896
    29  C    4.157362   2.390289  10.892913  10.363038   8.457480
    30  C    3.650910   1.354053  12.046123  11.097039   8.974013
    31  H   10.986906  11.407696   2.087557   4.186833   5.581616
    32  H   12.502744  13.793738   3.789774   2.294093   5.011965
    33  H   13.559490  14.931676   2.740964   4.109156   6.642885
    34  H   14.431565  15.311705   3.384611   4.787148   7.417000
    35  H    9.789815  10.638085   2.678497   5.128318   5.765466
    36  H   10.151852  11.707730   2.413936   4.311934   5.241947
    37  H   13.477367  13.866954   2.086522   5.375766   7.503835
    38  H   14.090488  14.929559   2.011373   5.853649   8.082348
    39  H   12.125385  12.595959   4.509254   3.233098   5.204451
    40  H   13.794996  14.307570   4.512574   4.254972   6.671520
    41  H   12.817623  13.023915   3.507188   4.359663   6.412608
    42  H    7.594177   8.802255   4.829934   5.723718   5.230102
    43  H    8.869834  10.848081   6.117873   1.951322   0.974163
    44  H    3.602394   6.597970   8.643668   6.972472   4.668873
    45  H    2.418430   6.138756  10.379844   9.229908   6.996790
    46  H    3.773187   6.089822   9.472387   9.132723   7.276858
    47  H    4.552825   4.553017   9.120230   9.051624   7.392943
    48  H    2.623707   2.640963  13.323193  11.757846   9.325606
    49  H    5.256439   2.635672  10.838437  10.635474   8.935749
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246634   0.000000
     8  N    6.076107   6.895906   0.000000
     9  N    4.113074   4.072077   2.863603   0.000000
    10  N    2.831046   2.291702   7.571419   4.874898   0.000000
    11  C    6.388427   6.256506   1.450137   2.504827   7.346872
    12  C    7.318423   8.340280   1.459041   4.322214   8.988367
    13  C    8.506671   9.055205   2.478630   5.091695   9.927851
    14  C    5.548591   4.915963   2.514432   1.444398   6.094837
    15  C    8.681426   8.501921   2.828039   4.840827   9.696462
    16  C    4.887044   6.408628   1.383755   2.498124   6.693928
    17  C    3.630626   4.976677   2.485663   1.408837   5.209357
    18  C    7.851230   8.878831   2.488463   5.092301   9.564564
    19  C    3.619625   2.717066   4.217156   1.362690   3.676916
    20  C    2.375775   4.835121   3.739032   2.408687   4.468677
    21  C    2.396623   2.372802   5.108272   2.418174   2.476063
    22  C    1.239080   3.701692   4.994262   2.875251   2.989427
    23  C    3.011816   1.256930   6.511445   3.720481   1.377931
    24  C    4.146254   2.777734   8.916486   6.158429   1.437780
    25  C    4.746995   3.460075   9.548967   6.890700   2.481232
    26  C    5.298813   4.836563  10.577549   8.023436   3.482785
    27  C    5.322650   3.261610   9.371347   6.769687   3.192914
    28  C    6.280033   5.782512  11.364636   8.918860   4.704489
    29  C    6.287287   4.519822  10.227641   7.784974   4.477332
    30  C    6.712223   5.641267  11.194184   8.802509   5.097564
    31  H    6.674176   6.324088   2.104730   2.969263   7.544423
    32  H    7.296517   8.838574   2.095213   4.798006   9.227114
    33  H    8.565540   9.220239   2.868503   5.251756   9.993987
    34  H    9.444807  10.092329   3.420370   6.138154  10.960279
    35  H    6.060353   4.589517   3.429429   2.108673   6.146743
    36  H    5.925001   5.334320   2.937209   2.109909   6.418962
    37  H    8.985148   8.673413   3.227056   5.185279   9.961548
    38  H    9.556265   9.134648   3.833469   5.628585  10.425117
    39  H    7.244458   8.633110   2.746324   5.012888   9.125437
    40  H    8.822990   9.988595   3.432579   6.156395  10.636680
    41  H    8.156160   8.673875   2.815105   5.100505   9.597133
    42  H    4.547084   2.350501   4.820029   2.112384   3.955954
    43  H    3.589274   6.762488   3.889502   3.931050   6.170323
    44  H    2.098329   3.169828   7.528151   5.019603   0.997564
    45  H    4.437068   3.774657   9.603439   6.889061   2.075167
    46  H    4.922351   2.435555   9.061554   6.219689   2.091859
    47  H    5.305292   2.433062   8.702000   6.062494   3.118057
    48  H    6.932656   6.830363  12.231784   9.850366   5.575687
    49  H    6.954881   4.862760  10.304435   7.971320   5.244567
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491454   0.000000
    13  C    2.869399   1.536874   0.000000
    14  C    1.555204   3.840108   4.211230   0.000000
    15  C    2.392161   2.518050   1.515162   3.665923   0.000000
    16  C    2.475338   2.467729   3.674904   2.846582   4.180127
    17  C    2.884378   3.831981   4.904115   2.462940   5.073041
    18  C    3.259907   1.530298   2.510682   4.717867   3.194406
    19  C    3.724675   5.673379   6.420450   2.433179   6.043951
    20  C    4.250780   4.956406   6.147929   3.719265   6.428441
    21  C    4.892842   6.537846   7.460780   3.724029   7.252833
    22  C    5.192873   6.312095   7.427175   4.311619   7.509154
    23  C    6.130061   7.953130   8.811737   4.848259   8.465992
    24  C    8.585512  10.345150  11.245406   7.285877  10.918595
    25  C    9.212220  10.940339  11.925423   8.038356  11.571827
    26  C   10.363605  11.931501  13.004540   9.250341  12.745250
    27  C    8.893391  10.739840  11.684449   7.793720  11.202576
    28  C   11.139169  12.673336  13.791511  10.126218  13.506603
    29  C    9.759789  11.535184  12.529569   8.788453  12.034867
    30  C   10.853323  12.479736  13.560780   9.908219  13.167233
    31  H    1.133153   2.886672   3.359846   2.226221   2.711561
    32  H    3.393714   1.134711   2.171609   4.529681   3.461544
    33  H    3.326613   2.180026   1.121135   4.382271   2.163202
    34  H    3.861953   2.176504   1.119145   5.278823   2.168337
    35  H    2.176389   4.655740   4.881940   1.126107   4.022962
    36  H    2.191777   4.134355   4.249122   1.129364   3.772181
    37  H    2.696404   2.852693   2.186425   4.078345   1.122777
    38  H    3.303239   3.500603   2.193405   4.333338   1.122923
    39  H    3.674600   2.189614   3.490837   4.953325   4.170564
    40  H    4.236064   2.165490   2.730831   5.726350   3.636862
    41  H    3.074257   2.197101   2.782772   4.569393   2.914165
    42  H    4.013877   6.247467   6.800644   2.606859   6.185880
    43  H    4.945948   4.632362   5.976742   4.930744   6.689068
    44  H    7.494947   8.895169   9.935309   6.350760   9.853040
    45  H    9.367838  11.020510  11.932215   8.049477  11.688822
    46  H    8.565103  10.513841  11.285348   7.179382  10.826399
    47  H    8.098168  10.083941  10.933728   6.963118  10.356996
    48  H   12.082200  13.513494  14.679978  11.099122  14.456941
    49  H    9.743163  11.569505  12.518209   8.854908  11.933665
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494066   0.000000
    18  C    3.365803   4.602977   0.000000
    19  C    3.752891   2.400540   6.355674   0.000000
    20  C    2.512025   1.380295   5.602213   2.769212   0.000000
    21  C    4.323805   2.832049   7.158372   1.381731   2.473458
    22  C    3.904730   2.523393   6.906633   2.459569   1.499386
    23  C    5.799502   4.311527   8.526256   2.427662   3.887526
    24  C    8.096077   6.605985  10.882981   4.877488   5.898472
    25  C    8.760358   7.302609  11.286922   5.638860   6.564772
    26  C    9.690881   8.266577  12.226954   6.837317   7.368991
    27  C    8.745913   7.332284  10.959596   5.529543   6.786108
    28  C   10.525075   9.150552  12.818215   7.772876   8.273265
    29  C    9.640429   8.294260  11.593003   6.625663   7.740135
    30  C   10.492999   9.153782  12.511854   7.670137   8.432239
    31  H    3.091992   3.403062   3.098607   4.011701   4.664065
    32  H    2.533961   4.023326   2.161998   6.141820   4.949655
    33  H    3.829278   5.027608   3.451237   6.565045   6.227421
    34  H    4.572090   5.882527   2.596725   7.469421   7.076255
    35  H    3.881871   3.369922   5.341599   2.577115   4.508691
    36  H    3.216642   2.941916   5.272397   2.956470   4.129452
    37  H    4.605989   5.453563   2.962269   6.329244   6.782069
    38  H    5.130950   5.968904   4.221154   6.764243   7.334083
    39  H    3.197175   4.331576   1.116441   6.195283   5.115312
    40  H    4.274712   5.608596   1.116449   7.442442   6.563769
    41  H    3.880647   4.894672   1.115939   6.282566   5.981054
    42  H    4.609840   3.391151   6.911741   1.113423   3.881673
    43  H    2.542078   2.541069   5.204063   4.627821   1.937430
    44  H    6.513282   5.078227   9.455535   3.994446   4.114901
    45  H    8.689303   7.216052  11.629775   5.663396   6.391086
    46  H    8.372314   6.882443  11.101659   4.876129   6.373105
    47  H    8.194866   6.792807  10.339695   4.800342   6.435008
    48  H   11.334740   9.987191  13.634087   8.739906   9.027166
    49  H    9.847350   8.566092  11.528040   6.869155   8.154168
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449418   0.000000
    23  C    1.486240   2.589379   0.000000
    24  C    3.811629   4.415020   2.455716   0.000000
    25  C    4.585889   5.105383   3.294377   1.503633   0.000000
    26  C    5.671432   5.918001   4.511405   2.541849   1.409634
    27  C    4.714637   5.439020   3.469809   2.508004   1.397970
    28  C    6.668242   6.891449   5.568891   3.832745   2.447248
    29  C    5.853323   6.466915   4.740908   3.796633   2.429667
    30  C    6.736038   7.124632   5.652361   4.310032   2.806758
    31  H    5.147407   5.505965   6.292578   8.719468   9.173814
    32  H    6.845230   6.403537   8.311137  10.628900  11.272027
    33  H    7.574593   7.508720   8.930160  11.325682  12.127737
    34  H    8.488594   8.399300   9.849011  12.282697  12.912157
    35  H    3.954030   4.833510   4.807786   7.189347   7.864463
    36  H    4.169213   4.725439   5.246910   7.602065   8.521789
    37  H    7.531881   7.820735   8.699760  11.145301  11.665416
    38  H    8.025626   8.367305   9.177529  11.609813  12.328670
    39  H    6.813664   6.408098   8.180005  10.446025  10.763158
    40  H    8.234359   7.919716   9.619777  11.969183  12.375923
    41  H    7.196870   7.145951   8.470426  10.846826  11.186085
    42  H    2.161786   3.469967   2.602840   4.921437   5.672812
    43  H    4.398743   3.223621   5.768165   7.584462   8.183625
    44  H    2.644797   2.629935   2.056299   2.089531   2.899386
    45  H    4.524174   4.909865   3.313680   1.129015   2.156879
    46  H    4.063474   4.956687   2.602724   1.130233   2.143584
    47  H    4.205572   5.169621   2.967284   2.689148   2.156895
    48  H    7.579838   7.666842   6.536504   4.718448   3.443266
    49  H    6.282091   6.989691   5.261212   4.677234   3.428381
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418481   0.000000
    28  C    1.406050   2.804599   0.000000
    29  C    2.802673   1.389336   2.442401   0.000000
    30  C    2.420706   2.415029   1.403219   1.408119   0.000000
    31  H   10.317721   8.703549  10.967767   9.438342  10.554720
    32  H   12.185503  11.195894  12.966591  12.019787  12.880573
    33  H   13.206436  11.994478  14.083990  12.929791  13.945891
    34  H   13.968638  12.635777  14.708608  13.424741  14.444277
    35  H    9.150684   7.462807   9.967679   8.415797   9.627994
    36  H    9.739967   8.400936  10.719705   9.492857  10.598156
    37  H   12.830595  11.179336  13.489248  11.902532  13.047534
    38  H   13.544732  11.958824  14.344278  12.829847  14.002166
    39  H   11.614039  10.466251  12.151122  11.038394  11.871812
    40  H   13.291334  12.059157  13.870861  12.673038  13.570310
    41  H   12.185852  10.729946  12.722191  11.311461  12.303231
    42  H    6.983565   5.405504   7.894047   6.511043   7.678509
    43  H    8.800349   8.475931   9.632885   9.322123   9.867625
    44  H    3.566067   3.756740   4.769009   4.900730   5.319322
    45  H    2.629614   3.419449   4.026005   4.573785   4.809193
    46  H    3.324333   2.704386   4.493578   4.038446   4.766429
    47  H    3.415191   1.105517   3.910047   2.167095   3.422206
    48  H    2.178521   3.903518   1.098921   3.440859   2.179080
    49  H    3.901790   2.169717   3.433913   1.099155   2.173690
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911859   0.000000
    33  H    4.080629   2.376811   0.000000
    34  H    4.153438   2.609042   1.813466   0.000000
    35  H    2.411252   5.473964   5.153458   5.888747   0.000000
    36  H    3.118760   4.681708   4.135243   5.358499   1.830941
    37  H    2.525419   3.915616   3.107508   2.483683   4.251273
    38  H    3.680050   4.308840   2.457576   2.603921   4.577414
    39  H    3.435494   2.510808   4.315242   3.656530   5.609966
    40  H    4.120188   2.460626   3.619551   2.350788   6.356725
    41  H    2.585687   3.112082   3.859823   2.879161   4.971523
    42  H    4.212607   6.842586   6.962859   7.850913   2.282629
    43  H    5.398026   4.220499   6.005108   6.721639   5.893483
    44  H    7.723643   9.024931   9.984840  10.941816   6.557834
    45  H    9.588086  11.213070  11.934361  12.980726   8.043296
    46  H    8.705360  10.879001  11.350608  12.343774   6.946520
    47  H    7.902355  10.613242  11.248920  11.895391   6.536752
    48  H   11.917115  13.753402  14.965632  15.582473  10.988118
    49  H    9.311074  12.138412  12.993486  13.373714   8.378765
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.442519   0.000000
    38  H    4.219575   1.838453   0.000000
    39  H    5.617325   3.931499   5.242506   0.000000
    40  H    6.181482   3.396161   4.501776   1.812020   0.000000
    41  H    5.239841   2.326405   3.934660   1.814742   1.814793
    42  H    3.070275   6.428372   6.790193   6.865840   7.999318
    43  H    5.235048   7.071529   7.631327   4.580535   5.942624
    44  H    6.676967  10.136765  10.634688   8.934850  10.495094
    45  H    8.263597  11.984674  12.365512  11.174511  12.695128
    46  H    7.436565  11.061700  11.435816  10.764798  12.201476
    47  H    7.569149  10.332281  11.067236   9.936926  11.450439
    48  H   11.685655  14.441519  15.317014  12.916918  14.665286
    49  H    9.628630  11.710418  12.716617  11.005885  12.599083
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.686087   0.000000
    43  H    5.898630   5.722933   0.000000
    44  H    9.589870   4.505345   5.626954   0.000000
    45  H   11.672180   5.786239   7.946709   2.365242   0.000000
    46  H   10.986952   4.672480   8.170246   2.971363   1.834464
    47  H   10.047889   4.519024   8.230252   3.863771   3.760741
    48  H   13.580512   8.919797  10.259788   5.513709   4.717942
    49  H   11.149560   6.656268   9.746171   5.726562   5.545442
                   46         47         48         49
    46  H    0.000000
    47  H    2.549208   0.000000
    48  H    5.433511   5.008956   0.000000
    49  H    4.767655   2.509744   4.343199   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.278868    1.735136   -0.684607
      2          9           0        7.275622   -1.509839    2.649050
      3          8           0       -5.241477   -1.899073   -0.877526
      4          8           0       -4.024011    2.237929    0.683943
      5          8           0       -1.401883    3.006979    0.641620
      6          8           0        1.035188    2.384753   -0.081313
      7          8           0        1.881180   -1.496328   -1.583115
      8          7           0       -4.549676    0.036015    0.378911
      9          7           0       -1.939854   -0.381952   -0.723066
     10          7           0        2.783538    0.603746   -1.417766
     11          6           0       -4.196115   -1.281926   -0.111929
     12          6           0       -5.874847    0.212355    0.963397
     13          6           0       -6.952392   -0.531483    0.158672
     14          6           0       -3.007294   -1.272785   -1.114566
     15          6           0       -6.496886   -1.930338   -0.203869
     16          6           0       -3.661375    1.095526    0.322901
     17          6           0       -2.255966    0.852402   -0.122015
     18          6           0       -5.933849   -0.215203    2.431568
     19          6           0       -0.653388   -0.657860   -1.077759
     20          6           0       -1.257401    1.783295    0.081753
     21          6           0        0.397725    0.216924   -0.880036
     22          6           0        0.171120    1.521828   -0.291234
     23          6           0        1.735246   -0.281909   -1.293693
     24          6           0        4.109833    0.153923   -1.743053
     25          6           0        4.947939   -0.259183   -0.564989
     26          6           0        6.004906    0.546513   -0.095154
     27          6           0        4.693253   -1.478732    0.069167
     28          6           0        6.798200    0.130481    0.988626
     29          6           0        5.462295   -1.908314    1.143545
     30          6           0        6.519217   -1.099565    1.603589
     31          1           0       -3.968827   -1.947517    0.776532
     32          1           0       -6.113455    1.320877    0.920796
     33          1           0       -7.174171    0.042016   -0.778801
     34          1           0       -7.891435   -0.582210    0.765392
     35          1           0       -2.614883   -2.326123   -1.182455
     36          1           0       -3.398851   -0.969337   -2.129488
     37          1           0       -6.413491   -2.577523    0.709818
     38          1           0       -7.185637   -2.409552   -0.950147
     39          1           0       -5.177509    0.341855    3.034957
     40          1           0       -6.948946    0.017956    2.833656
     41          1           0       -5.746320   -1.309643    2.542718
     42          1           0       -0.463780   -1.652175   -1.541545
     43          1           0       -2.332933    3.196028    0.857028
     44          1           0        2.698745    1.513587   -1.017598
     45          1           0        4.625745    0.997308   -2.288226
     46          1           0        4.027256   -0.729890   -2.442682
     47          1           0        3.858239   -2.101712   -0.300720
     48          1           0        7.621947    0.762521    1.348617
     49          1           0        5.256519   -2.868573    1.637206
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3638190      0.0547471      0.0529967
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.0852891474 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330550386048     A.U. after   11 cycles
             Convg  =    0.5476D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000003657    0.000004385    0.000005123
      2        9          -0.000001215   -0.000001172   -0.000003645
      3        8           0.000000543   -0.000003419    0.000006461
      4        8          -0.000003035   -0.000001943   -0.000000974
      5        8          -0.000011862   -0.000011962    0.000001068
      6        8          -0.000005287   -0.000001952    0.000002504
      7        8          -0.000000724   -0.000015265    0.000000680
      8        7           0.000003694    0.000024881    0.000000165
      9        7          -0.000008976   -0.000003810    0.000008382
     10        7           0.000007459   -0.000010739   -0.000016686
     11        6          -0.000003713   -0.000005270   -0.000003733
     12        6          -0.000019592    0.000003926    0.000003239
     13        6           0.000013119   -0.000009698    0.000005993
     14        6          -0.000014666    0.000005483   -0.000000130
     15        6           0.000014344   -0.000006272   -0.000003075
     16        6           0.000010317   -0.000007106   -0.000000535
     17        6           0.000002796   -0.000003824   -0.000001269
     18        6          -0.000003644    0.000004554   -0.000006700
     19        6           0.000014157   -0.000000186   -0.000009586
     20        6          -0.000007216    0.000010633   -0.000000481
     21        6          -0.000002281    0.000017870   -0.000004028
     22        6           0.000007707   -0.000009207    0.000006248
     23        6          -0.000001988    0.000016666    0.000005064
     24        6          -0.000004888   -0.000005808    0.000001563
     25        6          -0.000011628    0.000010248    0.000005603
     26        6           0.000014149   -0.000007445    0.000001613
     27        6          -0.000005337   -0.000007643   -0.000013190
     28        6          -0.000006513    0.000000583   -0.000008291
     29        6           0.000009764   -0.000002337    0.000006781
     30        6          -0.000004654    0.000007214    0.000003584
     31        1          -0.000001112    0.000003527   -0.000001963
     32        1          -0.000006622    0.000002105    0.000002484
     33        1           0.000000925   -0.000002039    0.000002583
     34        1           0.000003843   -0.000000038    0.000000636
     35        1          -0.000001528   -0.000002124    0.000000724
     36        1           0.000000435    0.000001437    0.000002845
     37        1           0.000000026   -0.000000033   -0.000002009
     38        1           0.000004159   -0.000003699   -0.000000528
     39        1          -0.000001230    0.000000499   -0.000003437
     40        1           0.000002011    0.000002734   -0.000001389
     41        1          -0.000000572   -0.000000680   -0.000002664
     42        1          -0.000000897   -0.000002381    0.000001997
     43        1           0.000013521   -0.000003068   -0.000002861
     44        1           0.000006501    0.000012796    0.000006756
     45        1          -0.000001380   -0.000000008   -0.000000606
     46        1          -0.000001644    0.000001093    0.000001195
     47        1           0.000008328   -0.000000572    0.000004162
     48        1           0.000000011    0.000001032    0.000000383
     49        1          -0.000001947   -0.000001966   -0.000000058
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000024881 RMS     0.000006757

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000028838 RMS     0.000004257
 Search for a local minimum.
 Step number  28 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25   26   27
                                                     28
 DE= -1.63D-07 DEPred=-1.45D-07 R= 1.12D+00
 Trust test= 1.12D+00 RLast= 1.02D-02 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00086   0.00148   0.00288   0.00399   0.00592
     Eigenvalues ---    0.00804   0.00873   0.01085   0.01116   0.01156
     Eigenvalues ---    0.01281   0.01477   0.01574   0.01607   0.01619
     Eigenvalues ---    0.01721   0.01864   0.01948   0.02057   0.02104
     Eigenvalues ---    0.02147   0.02156   0.02156   0.02158   0.02175
     Eigenvalues ---    0.02211   0.02259   0.02283   0.02418   0.03106
     Eigenvalues ---    0.03423   0.03825   0.04031   0.04403   0.04469
     Eigenvalues ---    0.04812   0.04835   0.04965   0.05221   0.05322
     Eigenvalues ---    0.05497   0.05602   0.05760   0.05777   0.06005
     Eigenvalues ---    0.06043   0.06213   0.06349   0.06739   0.07988
     Eigenvalues ---    0.08150   0.08739   0.09554   0.10314   0.10493
     Eigenvalues ---    0.11662   0.12142   0.13567   0.14981   0.15247
     Eigenvalues ---    0.15483   0.15790   0.15937   0.15988   0.16002
     Eigenvalues ---    0.16007   0.16049   0.16125   0.17291   0.17869
     Eigenvalues ---    0.19812   0.20734   0.21501   0.22355   0.22589
     Eigenvalues ---    0.23425   0.23500   0.23657   0.24097   0.24518
     Eigenvalues ---    0.24671   0.24879   0.24976   0.25050   0.25119
     Eigenvalues ---    0.25152   0.25311   0.25455   0.27655   0.28174
     Eigenvalues ---    0.29089   0.29976   0.30534   0.31878   0.32500
     Eigenvalues ---    0.32910   0.33529   0.33628   0.33866   0.33914
     Eigenvalues ---    0.33926   0.33969   0.34111   0.34143   0.34219
     Eigenvalues ---    0.34235   0.34256   0.34271   0.34735   0.34902
     Eigenvalues ---    0.35263   0.35306   0.35348   0.35617   0.36376
     Eigenvalues ---    0.38363   0.38946   0.39449   0.40411   0.42491
     Eigenvalues ---    0.43070   0.43166   0.44052   0.45065   0.45925
     Eigenvalues ---    0.46514   0.46728   0.48740   0.49970   0.52200
     Eigenvalues ---    0.53360   0.53985   0.56818   0.58023   0.65838
     Eigenvalues ---    0.70647   0.71887   0.78708   0.91081   0.94088
     Eigenvalues ---    0.997751000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-1.02622439D-08.
 DIIS coeffs:      1.08844     -0.04152     -0.11835      0.06298      0.00846
 Iteration  1 RMS(Cart)=  0.00085574 RMS(Int)=  0.00000016
 Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56010   0.00001  -0.00001   0.00002   0.00002   2.56011
    R2        2.55879   0.00000   0.00000   0.00000   0.00001   2.55880
    R3        2.71213   0.00002   0.00000   0.00001   0.00001   2.71214
    R4        2.69300   0.00002   0.00001   0.00002   0.00003   2.69303
    R5        2.36551   0.00000   0.00000   0.00000   0.00000   2.36551
    R6        3.68746  -0.00001  -0.00001  -0.00010  -0.00011   3.68736
    R7        2.55758  -0.00001  -0.00001   0.00000  -0.00002   2.55756
    R8        1.84090   0.00001   0.00000   0.00002   0.00002   1.84092
    R9        2.34152   0.00000   0.00000   0.00000   0.00000   2.34152
   R10        3.96527  -0.00001  -0.00011  -0.00020  -0.00031   3.96495
   R11        2.37525   0.00001   0.00000   0.00001   0.00002   2.37527
   R12        2.74036   0.00001   0.00001   0.00002   0.00003   2.74040
   R13        2.75719  -0.00001  -0.00001  -0.00001  -0.00002   2.75717
   R14        2.61492  -0.00001   0.00001  -0.00002  -0.00001   2.61491
   R15        2.72952   0.00000  -0.00001  -0.00002  -0.00002   2.72949
   R16        2.66232   0.00000  -0.00001  -0.00001  -0.00002   2.66230
   R17        2.57511  -0.00001   0.00000  -0.00002  -0.00002   2.57509
   R18        2.60391   0.00000   0.00002  -0.00003   0.00000   2.60391
   R19        2.71701   0.00001  -0.00001   0.00002   0.00001   2.71702
   R20        1.88512   0.00001   0.00001   0.00002   0.00003   1.88515
   R21        2.93891   0.00001   0.00002   0.00002   0.00004   2.93895
   R22        2.14135   0.00000   0.00001   0.00000   0.00001   2.14136
   R23        2.90427   0.00003   0.00001   0.00004   0.00005   2.90432
   R24        2.89184   0.00002   0.00004  -0.00001   0.00003   2.89187
   R25        2.14429   0.00000   0.00000   0.00001   0.00001   2.14430
   R26        2.86324   0.00001   0.00000   0.00001   0.00001   2.86325
   R27        2.11864   0.00000   0.00001   0.00000   0.00001   2.11865
   R28        2.11488   0.00000   0.00001   0.00000   0.00000   2.11488
   R29        2.12803   0.00000   0.00000   0.00000   0.00000   2.12803
   R30        2.13419   0.00000   0.00001   0.00000   0.00001   2.13420
   R31        2.12174   0.00000   0.00001   0.00000   0.00001   2.12175
   R32        2.12202   0.00000   0.00001   0.00000   0.00001   2.12203
   R33        2.82338   0.00000   0.00001  -0.00001   0.00000   2.82338
   R34        2.60838   0.00000   0.00001  -0.00001   0.00000   2.60838
   R35        2.10977   0.00000   0.00000   0.00000   0.00000   2.10977
   R36        2.10978   0.00000   0.00000   0.00000   0.00001   2.10979
   R37        2.10882   0.00000   0.00000   0.00000   0.00000   2.10882
   R38        2.61109   0.00001   0.00001   0.00001   0.00001   2.61110
   R39        2.10406   0.00000   0.00000   0.00000   0.00000   2.10407
   R40        2.83343  -0.00001  -0.00002  -0.00001  -0.00003   2.83340
   R41        2.73900  -0.00001   0.00001  -0.00003  -0.00002   2.73898
   R42        2.80859   0.00000   0.00001   0.00001   0.00002   2.80861
   R43        2.84146   0.00000   0.00000   0.00000   0.00000   2.84146
   R44        2.13353   0.00000  -0.00001   0.00001   0.00000   2.13353
   R45        2.13583   0.00000   0.00002  -0.00001   0.00000   2.13583
   R46        2.66382   0.00000  -0.00002   0.00001   0.00000   2.66382
   R47        2.64178   0.00001   0.00001   0.00002   0.00002   2.64180
   R48        2.65705   0.00001   0.00000   0.00003   0.00002   2.65707
   R49        2.62546  -0.00001   0.00001  -0.00003  -0.00001   2.62545
   R50        2.08912   0.00001   0.00001   0.00002   0.00003   2.08915
   R51        2.65170   0.00000   0.00001   0.00000   0.00000   2.65170
   R52        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
   R53        2.66096   0.00001   0.00000   0.00002   0.00002   2.66098
   R54        2.07710   0.00000   0.00000   0.00000   0.00000   2.07710
    A1        1.98114   0.00001   0.00003   0.00001   0.00004   1.98118
    A2        1.94869   0.00000  -0.00003   0.00000  -0.00003   1.94866
    A3        2.05655   0.00001   0.00003   0.00002   0.00005   2.05660
    A4        2.12429   0.00000  -0.00002  -0.00002  -0.00004   2.12425
    A5        2.10218  -0.00001  -0.00002   0.00000  -0.00002   2.10216
    A6        2.08310   0.00000   0.00001  -0.00001  -0.00001   2.08309
    A7        2.09700   0.00000   0.00002   0.00001   0.00003   2.09703
    A8        2.09471   0.00000   0.00000   0.00001   0.00001   2.09472
    A9        2.11890   0.00000  -0.00002   0.00006   0.00004   2.11894
   A10        2.07766   0.00000  -0.00005   0.00002  -0.00002   2.07763
   A11        2.04262   0.00000   0.00002   0.00001   0.00004   2.04266
   A12        1.97554   0.00000   0.00003   0.00000   0.00002   1.97556
   A13        1.78790   0.00001   0.00002   0.00002   0.00004   1.78794
   A14        1.88785   0.00000   0.00000   0.00001   0.00001   1.88786
   A15        1.98149   0.00000  -0.00002  -0.00003  -0.00005   1.98144
   A16        1.89373   0.00000  -0.00001  -0.00001  -0.00002   1.89371
   A17        1.93436   0.00000  -0.00001   0.00000  -0.00001   1.93435
   A18        1.94824   0.00000   0.00001   0.00000   0.00001   1.94825
   A19        1.96664   0.00000   0.00001   0.00000   0.00002   1.96665
   A20        1.86922   0.00000  -0.00006  -0.00002  -0.00008   1.86915
   A21        1.91782   0.00000   0.00003   0.00001   0.00004   1.91785
   A22        1.88150   0.00000   0.00001   0.00002   0.00003   1.88153
   A23        1.87639   0.00000  -0.00001  -0.00001  -0.00002   1.87637
   A24        1.94051   0.00000   0.00001  -0.00001   0.00001   1.94052
   A25        1.90599   0.00000   0.00001   0.00000   0.00001   1.90600
   A26        1.90326   0.00000   0.00001   0.00000   0.00001   1.90327
   A27        1.90886   0.00000  -0.00001  -0.00001  -0.00003   1.90883
   A28        1.91784   0.00000   0.00000   0.00002   0.00001   1.91786
   A29        1.88654   0.00000  -0.00001   0.00000  -0.00002   1.88652
   A30        1.97556   0.00000   0.00001   0.00000   0.00000   1.97556
   A31        1.91316   0.00000   0.00001   0.00001   0.00002   1.91318
   A32        1.91144   0.00000  -0.00002  -0.00001  -0.00003   1.91140
   A33        1.87522   0.00000   0.00001   0.00002   0.00002   1.87524
   A34        1.89222   0.00000   0.00000  -0.00001   0.00000   1.89222
   A35        1.89438   0.00000  -0.00001   0.00000  -0.00001   1.89437
   A36        1.93659  -0.00001   0.00001  -0.00002   0.00000   1.93659
   A37        1.90911   0.00000   0.00001  -0.00001  -0.00001   1.90910
   A38        1.80856   0.00000   0.00001   0.00001   0.00001   1.80858
   A39        1.93883   0.00000   0.00000   0.00001   0.00000   1.93883
   A40        1.94832   0.00000  -0.00001   0.00002   0.00002   1.94834
   A41        1.91813   0.00000  -0.00001   0.00000  -0.00002   1.91811
   A42        2.09570  -0.00001  -0.00001   0.00000  -0.00001   2.09569
   A43        2.10239   0.00000   0.00000   0.00000   0.00000   2.10238
   A44        2.08439   0.00000   0.00001   0.00001   0.00002   2.08441
   A45        2.07223   0.00000   0.00000   0.00001   0.00001   2.07224
   A46        2.08466   0.00000   0.00000   0.00000  -0.00001   2.08466
   A47        2.12564   0.00000   0.00000   0.00000   0.00000   2.12563
   A48        1.93156   0.00000   0.00000   0.00001   0.00001   1.93157
   A49        1.89888   0.00000   0.00000  -0.00001  -0.00001   1.89888
   A50        1.94238   0.00000   0.00000   0.00000   0.00000   1.94238
   A51        1.89348   0.00000  -0.00001   0.00000  -0.00001   1.89347
   A52        1.89829   0.00000   0.00000  -0.00001   0.00000   1.89829
   A53        1.89836   0.00000   0.00000   0.00001   0.00001   1.89836
   A54        2.15644   0.00000  -0.00001   0.00000  -0.00001   2.15643
   A55        2.03756   0.00000  -0.00001   0.00000  -0.00001   2.03755
   A56        2.08914   0.00000   0.00002   0.00000   0.00002   2.08916
   A57        2.20633   0.00000   0.00000  -0.00002  -0.00001   2.20632
   A58        1.94151   0.00000  -0.00001   0.00002   0.00001   1.94152
   A59        2.13521   0.00000   0.00000   0.00000   0.00000   2.13521
   A60        2.10503   0.00000   0.00000  -0.00001  -0.00001   2.10503
   A61        2.01782   0.00000   0.00000  -0.00001  -0.00001   2.01780
   A62        2.16028   0.00000   0.00000   0.00002   0.00002   2.16030
   A63        2.09532   0.00000   0.00001   0.00000   0.00001   2.09533
   A64        2.19788   0.00000  -0.00001  -0.00001  -0.00002   2.19786
   A65        1.98997   0.00000   0.00000   0.00001   0.00001   1.98997
   A66        2.10824   0.00000   0.00000   0.00000   0.00000   2.10824
   A67        2.08616   0.00000  -0.00001  -0.00001  -0.00002   2.08614
   A68        2.08746   0.00000   0.00001   0.00001   0.00002   2.08748
   A69        2.00740   0.00000   0.00001   0.00002   0.00003   2.00743
   A70        1.87241   0.00000  -0.00002   0.00002   0.00000   1.87241
   A71        1.89367   0.00000   0.00001   0.00000   0.00000   1.89368
   A72        1.90588   0.00000  -0.00002   0.00002   0.00000   1.90588
   A73        1.88690   0.00000   0.00003  -0.00005  -0.00002   1.88688
   A74        1.89507   0.00000   0.00000  -0.00001  -0.00001   1.89506
   A75        2.12004   0.00001   0.00001   0.00004   0.00005   2.12009
   A76        2.08695  -0.00001  -0.00001  -0.00005  -0.00006   2.08689
   A77        2.07604   0.00000   0.00000   0.00001   0.00001   2.07606
   A78        2.10376   0.00000  -0.00002   0.00003   0.00002   2.10377
   A79        2.07246   0.00000   0.00001  -0.00002  -0.00001   2.07245
   A80        2.10695   0.00000   0.00000  -0.00001  -0.00001   2.10695
   A81        2.11728   0.00000   0.00000  -0.00001  -0.00001   2.11727
   A82        2.06852  -0.00001  -0.00001  -0.00002  -0.00003   2.06849
   A83        2.09738   0.00001   0.00001   0.00003   0.00004   2.09742
   A84        2.07716   0.00000   0.00000   0.00000   0.00000   2.07716
   A85        2.10046   0.00000   0.00001   0.00000   0.00000   2.10047
   A86        2.10556   0.00000  -0.00001   0.00001   0.00000   2.10556
   A87        2.08350   0.00000  -0.00001   0.00001   0.00000   2.08350
   A88        2.11042   0.00000   0.00000   0.00000  -0.00001   2.11041
   A89        2.08927   0.00000   0.00001  -0.00001   0.00000   2.08927
   A90        2.08623   0.00000   0.00000   0.00000   0.00000   2.08623
   A91        2.09154   0.00000   0.00000  -0.00001  -0.00001   2.09153
   A92        2.10542   0.00000   0.00000   0.00000   0.00000   2.10542
    D1       -0.91807   0.00000   0.00012   0.00002   0.00014  -0.91793
    D2       -3.05844   0.00000   0.00012   0.00004   0.00015  -3.05829
    D3        1.18086   0.00000   0.00012   0.00001   0.00014   1.18100
    D4        1.01974   0.00000  -0.00007   0.00003  -0.00005   1.01969
    D5       -1.12529   0.00000  -0.00008   0.00004  -0.00004  -1.12533
    D6        3.11297   0.00000  -0.00007   0.00005  -0.00002   3.11295
    D7       -0.05304   0.00000   0.00014   0.00002   0.00016  -0.05287
    D8        3.10582   0.00000   0.00016  -0.00004   0.00011   3.10593
    D9        0.77677   0.00000  -0.00012  -0.00005  -0.00016   0.77660
   D10        2.80554   0.00000  -0.00009  -0.00003  -0.00012   2.80542
   D11       -1.31881   0.00000  -0.00012  -0.00005  -0.00018  -1.31899
   D12       -2.38428   0.00000  -0.00020  -0.00012  -0.00032  -2.38460
   D13       -0.35551   0.00000  -0.00017  -0.00010  -0.00027  -0.35578
   D14        1.80332   0.00000  -0.00021  -0.00012  -0.00033   1.80299
   D15       -0.71966   0.00000   0.00007   0.00003   0.00010  -0.71955
   D16        1.44817   0.00000   0.00013   0.00004   0.00017   1.44833
   D17       -2.77527   0.00000   0.00009   0.00002   0.00011  -2.77516
   D18        2.44114   0.00000   0.00015   0.00010   0.00025   2.44139
   D19       -1.67423   0.00000   0.00021   0.00011   0.00032  -1.67391
   D20        0.38553   0.00000   0.00017   0.00008   0.00026   0.38578
   D21        3.06965   0.00000   0.00014   0.00003   0.00017   3.06983
   D22       -0.11200   0.00000   0.00015   0.00003   0.00018  -0.11182
   D23       -0.09190   0.00000   0.00006  -0.00004   0.00002  -0.09188
   D24        3.00963   0.00000   0.00006  -0.00004   0.00002   3.00966
   D25       -0.65691   0.00000   0.00005  -0.00001   0.00005  -0.65686
   D26       -2.75000   0.00000   0.00003  -0.00003   0.00001  -2.74999
   D27        1.45665   0.00000   0.00005  -0.00003   0.00002   1.45667
   D28        2.62337   0.00000  -0.00018  -0.00006  -0.00024   2.62313
   D29        0.53028   0.00000  -0.00020  -0.00008  -0.00028   0.53000
   D30       -1.54626   0.00000  -0.00018  -0.00008  -0.00027  -1.54653
   D31        0.19580   0.00000  -0.00009  -0.00008  -0.00017   0.19564
   D32       -2.98406   0.00000  -0.00010  -0.00003  -0.00014  -2.98420
   D33       -3.08429   0.00000   0.00014  -0.00002   0.00013  -3.08416
   D34        0.01903   0.00000   0.00013   0.00002   0.00016   0.01919
   D35        3.00422   0.00000   0.00008   0.00003   0.00012   3.00434
   D36       -0.14742   0.00000   0.00012   0.00007   0.00018  -0.14723
   D37        0.00224   0.00000  -0.00015  -0.00002  -0.00018   0.00206
   D38        3.13379   0.00000  -0.00012   0.00001  -0.00011   3.13368
   D39       -0.11637   0.00000  -0.00010   0.00018   0.00008  -0.11629
   D40        3.08070   0.00000  -0.00008   0.00014   0.00006   3.08076
   D41       -2.93428   0.00000   0.00005  -0.00016  -0.00011  -2.93439
   D42        0.26279   0.00000   0.00007  -0.00020  -0.00014   0.26266
   D43       -1.51462   0.00000   0.00025   0.00008   0.00033  -1.51429
   D44        2.64479   0.00000   0.00029   0.00003   0.00032   2.64511
   D45        0.60054   0.00000   0.00029   0.00004   0.00033   0.60087
   D46        1.30949   0.00001   0.00009   0.00042   0.00051   1.31000
   D47       -0.81429   0.00000   0.00013   0.00036   0.00050  -0.81379
   D48       -2.85854   0.00000   0.00014   0.00037   0.00051  -2.85803
   D49        2.86400   0.00000   0.00011   0.00010   0.00020   2.86421
   D50       -1.30454   0.00000   0.00013   0.00011   0.00024  -1.30430
   D51        0.73964   0.00000   0.00012   0.00012   0.00025   0.73988
   D52        0.72767   0.00000   0.00007   0.00010   0.00017   0.72784
   D53        2.84231   0.00000   0.00010   0.00011   0.00021   2.84252
   D54       -1.39670   0.00000   0.00009   0.00012   0.00021  -1.39649
   D55       -1.40885   0.00000   0.00011   0.00012   0.00024  -1.40861
   D56        0.70579   0.00000   0.00013   0.00014   0.00027   0.70606
   D57        2.74997   0.00000   0.00013   0.00015   0.00028   2.75024
   D58        0.78419   0.00000  -0.00003   0.00001  -0.00001   0.78418
   D59       -1.32371   0.00000  -0.00002   0.00003   0.00001  -1.32370
   D60        2.90150   0.00000  -0.00001   0.00003   0.00002   2.90151
   D61       -1.41081   0.00000  -0.00007   0.00000  -0.00007  -1.41087
   D62        2.76448   0.00000  -0.00007   0.00002  -0.00005   2.76444
   D63        0.70650   0.00000  -0.00006   0.00002  -0.00004   0.70646
   D64        2.83241   0.00000  -0.00008   0.00000  -0.00008   2.83232
   D65        0.72451   0.00000  -0.00008   0.00002  -0.00006   0.72445
   D66       -1.33347   0.00000  -0.00007   0.00002  -0.00005  -1.33353
   D67        0.98872   0.00000  -0.00016  -0.00012  -0.00028   0.98844
   D68        3.06753   0.00000  -0.00016  -0.00012  -0.00029   3.06724
   D69       -1.12426   0.00000  -0.00016  -0.00012  -0.00028  -1.12454
   D70       -3.10998   0.00000  -0.00012  -0.00012  -0.00023  -3.11021
   D71       -1.03117   0.00000  -0.00012  -0.00012  -0.00024  -1.03141
   D72        1.06023   0.00000  -0.00012  -0.00012  -0.00024   1.05999
   D73       -1.06682   0.00000  -0.00009  -0.00009  -0.00019  -1.06700
   D74        1.01200   0.00000  -0.00010  -0.00010  -0.00019   1.01180
   D75        3.10339   0.00000  -0.00010  -0.00009  -0.00019   3.10320
   D76       -0.94504   0.00000   0.00003  -0.00003   0.00000  -0.94504
   D77        1.18273   0.00000   0.00004  -0.00006  -0.00002   1.18271
   D78       -2.95283   0.00000   0.00002  -0.00004  -0.00003  -2.95286
   D79        1.16117   0.00000   0.00004  -0.00004  -0.00001   1.16116
   D80       -2.99425   0.00000   0.00005  -0.00007  -0.00002  -2.99427
   D81       -0.84662   0.00000   0.00003  -0.00006  -0.00003  -0.84665
   D82       -3.05378   0.00000   0.00001  -0.00004  -0.00004  -3.05382
   D83       -0.92601   0.00000   0.00002  -0.00007  -0.00005  -0.92606
   D84        1.22161   0.00000   0.00000  -0.00006  -0.00006   1.22155
   D85       -2.96396   0.00000   0.00000   0.00007   0.00007  -2.96389
   D86        0.21684   0.00000   0.00001   0.00003   0.00004   0.21688
   D87        0.21785   0.00000  -0.00001   0.00007   0.00006   0.21792
   D88       -2.88453   0.00000   0.00001   0.00003   0.00003  -2.88450
   D89        3.14000   0.00000   0.00004  -0.00003   0.00001   3.14001
   D90       -0.02063   0.00000   0.00003   0.00004   0.00006  -0.02056
   D91       -0.04107   0.00000   0.00003   0.00001   0.00004  -0.04103
   D92        3.08148   0.00000   0.00001   0.00008   0.00009   3.08158
   D93       -0.02196   0.00000   0.00001  -0.00004  -0.00003  -0.02200
   D94        3.10858   0.00000   0.00002   0.00002   0.00004   3.10862
   D95        3.12996   0.00000  -0.00003  -0.00008  -0.00011   3.12985
   D96       -0.02269   0.00000  -0.00002  -0.00002  -0.00003  -0.02272
   D97       -0.00825   0.00000  -0.00015  -0.00002  -0.00017  -0.00841
   D98        3.12699   0.00000  -0.00017  -0.00003  -0.00020   3.12679
   D99       -3.13341   0.00000  -0.00013  -0.00008  -0.00021  -3.13362
   D100       0.00184   0.00000  -0.00016  -0.00009  -0.00025   0.00159
   D101      -3.12941   0.00000   0.00012   0.00008   0.00020  -3.12922
   D102       0.01897   0.00000   0.00014   0.00009   0.00023   0.01920
   D103       0.02417   0.00000   0.00010   0.00002   0.00012   0.02429
   D104      -3.11064   0.00000   0.00013   0.00003   0.00016  -3.11048
   D105      -0.19741   0.00000   0.00010   0.00037   0.00047  -0.19694
   D106       2.88941   0.00001   0.00008   0.00041   0.00049   2.88990
   D107       2.93273   0.00001   0.00012   0.00043   0.00055   2.93328
   D108      -0.26363   0.00001   0.00010   0.00047   0.00057  -0.26306
   D109      -1.85497   0.00000   0.00048  -0.00033   0.00015  -1.85482
   D110       1.30575   0.00000   0.00049  -0.00034   0.00016   1.30591
   D111       0.25056   0.00000   0.00044  -0.00028   0.00016   0.25072
   D112      -2.87190   0.00000   0.00045  -0.00028   0.00017  -2.87173
   D113       2.30937   0.00000   0.00044  -0.00031   0.00014   2.30951
   D114      -0.81309   0.00000   0.00046  -0.00031   0.00015  -0.81295
   D115       0.02057   0.00000  -0.00003   0.00004   0.00000   0.02057
   D116      -3.11592   0.00000   0.00001  -0.00003  -0.00002  -3.11594
   D117      -3.14004   0.00000  -0.00005   0.00004  -0.00001  -3.14005
   D118       0.00666   0.00000   0.00000  -0.00003  -0.00003   0.00663
   D119       3.11880   0.00000  -0.00001   0.00000  -0.00001   3.11879
   D120      -0.02586   0.00000  -0.00003  -0.00001  -0.00003  -0.02589
   D121      -0.00415   0.00000   0.00000   0.00000   0.00000  -0.00415
   D122       3.13438   0.00000  -0.00001  -0.00001  -0.00002   3.13436
   D123       3.14133   0.00000   0.00004  -0.00001   0.00002   3.14136
   D124       0.00286   0.00000   0.00002   0.00000   0.00001   0.00288
   D125      -0.00528   0.00000  -0.00001   0.00005   0.00004  -0.00523
   D126       3.13944   0.00000  -0.00003   0.00006   0.00003   3.13948
   D127       0.00030   0.00000   0.00001   0.00001   0.00002   0.00032
   D128      -3.14128   0.00000   0.00002   0.00002   0.00004  -3.14124
   D129      -3.13818   0.00000   0.00002   0.00002   0.00004  -3.13814
   D130       0.00343   0.00000   0.00003   0.00003   0.00006   0.00349
   D131      -3.14039   0.00000  -0.00004   0.00005   0.00001  -3.14038
   D132       0.00134   0.00000   0.00002  -0.00004  -0.00002   0.00132
   D133      -0.00193   0.00000  -0.00002   0.00004   0.00002  -0.00191
   D134       3.13980   0.00000   0.00004  -0.00005  -0.00001   3.13979
   D135      -3.14032   0.00000   0.00004  -0.00008  -0.00004  -3.14036
   D136       0.00113   0.00000  -0.00002   0.00001  -0.00001   0.00113
   D137       0.00125   0.00000   0.00003  -0.00009  -0.00005   0.00120
   D138      -3.14048   0.00000  -0.00003   0.00000  -0.00002  -3.14050
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.003552     0.001800     NO 
 RMS     Displacement     0.000856     0.001200     YES
 Predicted change in Energy=-1.984009D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.175154    1.282097    1.572931
      2          9           0       -7.275037   -0.098206   -2.845422
      3          8           0        5.295312   -2.093514   -0.156612
      4          8           0        4.107684    2.307012    0.354664
      5          8           0        1.497676    2.984387    0.799306
      6          8           0       -0.934365    2.112333    1.216270
      7          8           0       -1.807024   -2.024273    0.814347
      8          7           0        4.608113    0.203961   -0.383218
      9          7           0        2.012942   -0.657172    0.467643
     10          7           0       -2.683302   -0.073444    1.637959
     11          6           0        4.245038   -1.191729   -0.535449
     12          6           0        5.924886    0.620566   -0.853663
     13          6           0        7.006253   -0.412023   -0.498038
     14          6           0        3.074751   -1.633182    0.388821
     15          6           0        6.537847   -1.821164   -0.799121
     16          6           0        3.735755    1.126640    0.166710
     17          6           0        2.335322    0.714172    0.484347
     18          6           0        5.951506    0.905413   -2.356996
     19          6           0        0.729330   -1.058444    0.687222
     20          6           0        1.346282    1.640498    0.746913
     21          6           0       -0.312913   -0.184641    0.930928
     22          6           0       -0.078769    1.244392    0.992769
     23          6           0       -1.649613   -0.811139    1.103183
     24          6           0       -4.009663   -0.616261    1.753476
     25          6           0       -4.874063   -0.447751    0.534733
     26          6           0       -5.927982    0.487849    0.503615
     27          6           0       -4.647386   -1.249266   -0.588006
     28          6           0       -6.745909    0.610841   -0.633435
     29          6           0       -5.441103   -1.142740   -1.723304
     30          6           0       -6.494758   -0.208829   -1.744332
     31          1           0        3.992372   -1.380917   -1.623760
     32          1           0        6.179613    1.588096   -0.318330
     33          1           0        7.252846   -0.327183    0.592352
     34          1           0        7.933448   -0.186023   -1.082610
     35          1           0        2.668996   -2.601147   -0.019254
     36          1           0        3.488767   -1.824535    1.421996
     37          1           0        6.428974   -1.983077   -1.904818
     38          1           0        7.233164   -2.589738   -0.366915
     39          1           0        5.192118    1.678645   -2.625109
     40          1           0        6.962286    1.291522   -2.632147
     41          1           0        5.747003   -0.018709   -2.948178
     42          1           0        0.534292   -2.154152    0.654052
     43          1           0        2.427237    3.246580    0.672082
     44          1           0       -2.593093    0.918599    1.691571
     45          1           0       -4.504280   -0.108962    2.632494
     46          1           0       -3.926811   -1.721398    1.975371
     47          1           0       -3.814580   -1.975736   -0.558413
     48          1           0       -7.567100    1.340901   -0.650340
     49          1           0       -5.257307   -1.776447   -2.602381
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757817   0.000000
     3  O   12.081294  13.008637   0.000000
     4  O   10.405353  12.066150   4.586556   0.000000
     5  O    7.897380   9.987338   6.412558   2.732889   0.000000
     6  O    5.318117   7.847799   7.640866   5.118840   2.617091
     7  O    5.530650   6.855859   7.168733   7.345414   6.000662
     8  N   11.012164  12.139317   2.408730   2.284235   4.336353
     9  N    8.486892   9.877014   3.636857   3.631404   3.692757
    10  N    3.746298   6.417581   8.423743   7.309645   5.247309
    11  C   10.915378  11.800165   1.435204   3.612806   5.173927
    12  C   12.358679  13.368684   2.872015   2.757967   5.283952
    13  C   13.450221  14.476323   2.423077   4.064721   6.600236
    14  C    9.770451  10.951466   2.332444   4.073481   4.896694
    15  C   13.299521  14.069531   1.425091   4.927348   7.145041
    16  C   10.011381  11.480886   3.592513   1.251773   2.976642
    17  C    8.598590  10.203251   4.129828   2.386467   2.440230
    18  C   12.753121  13.273555   3.777015   3.566128   5.841316
    19  C    7.344012   8.801791   4.757270   4.780185   4.116723
    20  C    7.575140   9.500269   5.509451   2.867654   1.353404
    21  C    6.076953   7.920825   6.023183   5.107063   3.652163
    22  C    6.124044   8.265625   6.429887   4.366088   2.355884
    23  C    5.008275   6.909787   7.173811   6.590115   4.940020
    24  C    2.885431   5.664001   9.613183   8.740339   6.648752
    25  C    2.400639   4.160806  10.324857   9.396431   7.242143
    26  C    1.354754   3.657057  11.535236  10.200300   7.839677
    27  C    3.662175   3.650400   9.987797   9.496683   7.590141
    28  C    2.375793   2.382354  12.350380  11.029678   8.697308
    29  C    4.157382   2.390296  10.891699  10.363304   8.458333
    30  C    3.650922   1.354058  12.044860  11.097163   8.974727
    31  H   10.985858  11.405802   2.087575   4.186680   5.581276
    32  H   12.502431  13.793384   3.789775   2.294048   5.011913
    33  H   13.559590  14.930844   2.740950   4.109444   6.643140
    34  H   14.431213  15.310560   3.384635   4.787218   7.417025
    35  H    9.789465  10.636529   2.678450   5.128320   5.765433
    36  H   10.152109  11.706859   2.414116   4.311837   5.241939
    37  H   13.476652  13.864971   2.086531   5.375735   7.503712
    38  H   14.090320  14.927781   2.011402   5.853842   8.082498
    39  H   12.124177  12.595067   4.509247   3.232630   5.203891
    40  H   13.794024  14.306579   4.512820   4.254529   6.671029
    41  H   12.816800  13.022689   3.507375   4.359486   6.412410
    42  H    7.593998   8.801071   4.829924   5.723701   5.230086
    43  H    8.869716  10.848712   6.117940   1.951267   0.974174
    44  H    3.602411   6.598394   8.643815   6.972476   4.668834
    45  H    2.418582   6.138793  10.380249   9.229917   6.996633
    46  H    3.773326   6.089780   9.472665   9.132792   7.276854
    47  H    4.552846   4.553053   9.119509   9.051956   7.393665
    48  H    2.623719   2.640969  13.322185  11.757720   9.325915
    49  H    5.256459   2.635678  10.836978  10.635874   8.936823
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246715   0.000000
     8  N    6.076127   6.895881   0.000000
     9  N    4.113055   4.072016   2.863639   0.000000
    10  N    2.830941   2.291709   7.571450   4.874945   0.000000
    11  C    6.388393   6.256399   1.450155   2.504835   7.346847
    12  C    7.318423   8.340256   1.459030   4.322241   8.988366
    13  C    8.506741   9.055140   2.478647   5.091737   9.927970
    14  C    5.548565   4.915868   2.514426   1.444385   6.094941
    15  C    8.681483   8.501847   2.828070   4.840902   9.696570
    16  C    4.887043   6.408595   1.383751   2.498126   6.693958
    17  C    3.630622   4.976647   2.485673   1.408826   5.209390
    18  C    7.851121   8.878923   2.488482   5.092401   9.564400
    19  C    3.619614   2.716998   4.217163   1.362679   3.676981
    20  C    2.375768   4.835125   3.739035   2.408675   4.468681
    21  C    2.396604   2.372806   5.108276   2.418164   2.476086
    22  C    1.239080   3.701739   4.994267   2.875232   2.989407
    23  C    3.011820   1.256940   6.511448   3.720474   1.377930
    24  C    4.146236   2.777783   8.916518   6.158475   1.437786
    25  C    4.747604   3.459817   9.548771   6.890515   2.481259
    26  C    5.299343   4.836280  10.577163   8.023132   3.482777
    27  C    5.323747   3.261117   9.371130   6.769412   3.192977
    28  C    6.280917   5.782082  11.364065   8.918391   4.704492
    29  C    6.288663   4.519214  10.227227   7.784524   4.477381
    30  C    6.713488   5.640703  11.193605   8.801978   5.097589
    31  H    6.673928   6.323865   2.104737   2.969161   7.544066
    32  H    7.296473   8.838470   2.095150   4.797930   9.227083
    33  H    8.565684   9.220122   2.868529   5.251765   9.994234
    34  H    9.444861  10.092294   3.420393   6.138213  10.960363
    35  H    6.060332   4.589383   3.429471   2.108676   6.146766
    36  H    5.924977   5.334280   2.937095   2.109878   6.419299
    37  H    8.985118   8.673363   3.227063   5.185358   9.961503
    38  H    9.556384   9.134557   3.833524   5.628678  10.425333
    39  H    7.244176   8.633045   2.746240   5.012815   9.125010
    40  H    8.822763   9.988675   3.432580   6.156469  10.636461
    41  H    8.156265   8.674227   2.815257   5.100851   9.597171
    42  H    4.547080   2.350388   4.820026   2.112370   3.956049
    43  H    3.589293   6.762477   3.889397   3.930994   6.170340
    44  H    2.098163   3.169846   7.528136   5.019623   0.997578
    45  H    4.436681   3.774820   9.603549   6.889216   2.075168
    46  H    4.922241   2.435817   9.061726   6.219846   2.091868
    47  H    5.306359   2.432510   8.701927   6.062295   3.118100
    48  H    6.933434   6.829947  12.231100   9.849842   5.575676
    49  H    6.956474   4.862088  10.304039   7.970844   5.244636
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491498   0.000000
    13  C    2.869434   1.536900   0.000000
    14  C    1.555225   3.840106   4.211229   0.000000
    15  C    2.392213   2.518083   1.515168   3.666002   0.000000
    16  C    2.475325   2.467704   3.674987   2.846556   4.180203
    17  C    2.884348   3.831972   4.904181   2.462916   5.073110
    18  C    3.260073   1.530314   2.510748   4.718018   3.194526
    19  C    3.724632   5.673376   6.420472   2.433180   6.043990
    20  C    4.250735   4.956382   6.148009   3.719250   6.428505
    21  C    4.892791   6.537833   7.460820   3.724033   7.252874
    22  C    5.192826   6.312079   7.427230   4.311598   7.509202
    23  C    6.129998   7.953117   8.811766   4.848266   8.466015
    24  C    8.585478  10.345153  11.245507   7.285969  10.918677
    25  C    9.211774  10.940121  11.925174   8.038046  11.571392
    26  C   10.362962  11.931065  13.004134   9.249928  12.744629
    27  C    8.892765  10.739636  11.684021   7.793137  11.201833
    28  C   11.138212  12.672712  13.790813  10.125513  13.505564
    29  C    9.758827  11.534783  12.528842   8.787569  12.033686
    30  C   10.852221  12.479133  13.559935   9.907302  13.165935
    31  H    1.133160   2.886796   3.359982   2.226241   2.711694
    32  H    3.393693   1.134717   2.171659   4.529554   3.461582
    33  H    3.326603   2.180060   1.121141   4.382184   2.163192
    34  H    3.862020   2.176539   1.119147   5.278855   2.168353
    35  H    2.176424   4.655802   4.881935   1.126107   4.023005
    36  H    2.191798   4.134225   4.249050   1.129370   3.772301
    37  H    2.696476   2.852716   2.186433   4.078483   1.122780
    38  H    3.303291   3.500652   2.193427   4.333421   1.122931
    39  H    3.674601   2.189635   3.490903   4.953303   4.170597
    40  H    4.236286   2.165500   2.731011   5.726523   3.637162
    41  H    3.074596   2.197114   2.782731   4.569794   2.914228
    42  H    4.013827   6.247461   6.800633   2.606855   6.185892
    43  H    4.945819   4.632213   5.976784   4.930678   6.689064
    44  H    7.494874   8.895111   9.935410   6.350843   9.853117
    45  H    9.367967  11.020572  11.932495   8.049785  11.689148
    46  H    8.565271  10.513998  11.285570   7.179610  10.826672
    47  H    8.097693  10.083906  10.933401   6.962577  10.356378
    48  H   12.081143  13.512731  14.679187  11.098379  14.455805
    49  H    9.742107  11.569145  12.517380   8.853869  11.932284
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494068   0.000000
    18  C    3.365648   4.602890   0.000000
    19  C    3.752882   2.400528   6.355715   0.000000
    20  C    2.512025   1.380297   5.602026   2.769203   0.000000
    21  C    4.323795   2.832039   7.158324   1.381737   2.473443
    22  C    3.904720   2.523382   6.906522   2.459561   1.499371
    23  C    5.799497   4.311524   8.526219   2.427665   3.887524
    24  C    8.096113   6.606026  10.882847   4.877549   5.898498
    25  C    8.760315   7.302590  11.286544   5.638636   6.564944
    26  C    9.690686   8.266425  12.226189   6.836998   7.369037
    27  C    8.745947   7.332342  10.959401   5.529167   6.786516
    28  C   10.524807   9.150347  12.817245   7.772377   8.273397
    29  C    9.640382   8.294252  11.592585   6.625102   7.740605
    30  C   10.492806   9.153647  12.511051   7.669534   8.432569
    31  H    3.091841   3.402842   3.098894   4.011492   4.663779
    32  H    2.533899   4.023259   2.162002   6.141734   4.949604
    33  H    3.829451   5.027736   3.451295   6.565059   6.227613
    34  H    4.572145   5.882578   2.596803   7.469453   7.076305
    35  H    3.881875   3.369910   5.341898   2.577080   4.508674
    36  H    3.216548   2.941880   5.272426   2.956566   4.129460
    37  H    4.605975   5.453555   2.962401   6.329262   6.782016
    38  H    5.131091   5.969031   4.221274   6.764312   7.334228
    39  H    3.196867   4.331306   1.116441   6.195133   5.114924
    40  H    4.274493   5.608447   1.116452   7.442465   6.563485
    41  H    3.880654   4.894785   1.115939   6.282852   5.981055
    42  H    4.609823   3.391135   6.911842   1.113425   3.881665
    43  H    2.542000   2.541020   5.203542   4.627780   1.937412
    44  H    6.513279   5.078233   9.455223   3.994486   4.114874
    45  H    8.689361   7.216110  11.629593   5.663593   6.391017
    46  H    8.372425   6.882547  11.101833   4.876319   6.373144
    47  H    8.195005   6.792956  10.339843   4.800015   6.435489
    48  H   11.334373   9.986904  13.632866   8.739375   9.027206
    49  H    9.847383   8.566159  11.527795   6.868540   8.154794
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449408   0.000000
    23  C    1.486251   2.589392   0.000000
    24  C    3.811672   4.415047   2.455747   0.000000
    25  C    4.585879   5.105682   3.294277   1.503634   0.000000
    26  C    5.671318   5.918186   4.511241   2.541881   1.409632
    27  C    4.714684   5.439618   3.469685   2.507972   1.397982
    28  C    6.668092   6.891783   5.568671   3.832774   2.447251
    29  C    5.853309   6.467617   4.740715   3.796603   2.429665
    30  C    6.735934   7.125201   5.652128   4.310030   2.806755
    31  H    5.147134   5.505694   6.292286   8.719117   9.172980
    32  H    6.845154   6.403473   8.311066  10.628872  11.271918
    33  H    7.574672   7.508845   8.930226  11.325894  12.127645
    34  H    8.488628   8.399340   9.849037  12.282768  12.911879
    35  H    3.954002   4.833485   4.807742   7.189356   7.863953
    36  H    4.169313   4.725449   5.247053   7.602386   8.521719
    37  H    7.531857   7.820696   8.699718  11.145244  11.664788
    38  H    8.025719   8.367417   9.177600  11.609989  12.328261
    39  H    6.813413   6.407798   8.179760  10.445640  10.762628
    40  H    8.234262   7.919513   9.619703  11.969002  12.375514
    41  H    7.197054   7.146056   8.470620  10.846896  11.185785
    42  H    2.161803   3.469968   2.602853   4.921521   5.672419
    43  H    4.398715   3.223610   5.768158   7.584500   8.183882
    44  H    2.644794   2.629884   2.056295   2.089569   2.899657
    45  H    4.524226   4.909727   3.313754   1.129014   2.156877
    46  H    4.063588   4.956697   2.602866   1.130234   2.143572
    47  H    4.205690   5.170268   2.967198   2.689062   2.156898
    48  H    7.579638   7.667087   6.536266   4.718492   3.443272
    49  H    6.282130   6.990553   5.261034   4.677193   3.428381
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418499   0.000000
    28  C    1.406063   2.804614   0.000000
    29  C    2.802685   1.389329   2.442413   0.000000
    30  C    2.420714   2.415033   1.403220   1.408128   0.000000
    31  H   10.316562   8.702617  10.966245   9.437006  10.553115
    32  H   12.185237  11.195859  12.966242  12.019670  12.880300
    33  H   13.206301  11.994123  14.083592  12.929181  13.945276
    34  H   13.968159  12.635367  14.707830  13.424023  14.443391
    35  H    9.150045   7.461937   9.966670   8.414537   9.626707
    36  H    9.739903   8.400478  10.719349   9.492119  10.597496
    37  H   12.829669  11.178471  13.487860  11.901170  13.045941
    38  H   13.544192  11.957977  14.343264  12.828509  14.000781
    39  H   11.613077  10.466054  12.150040  11.038064  11.871033
    40  H   13.290520  12.058963  13.869852  12.672635  13.569499
    41  H   12.185104  10.729772  12.721133  11.310945  12.302281
    42  H    6.983107   5.404748   7.893296   6.510001   7.677504
    43  H    8.800492   8.476482   9.633177   9.322809   9.868176
    44  H    3.566268   3.757157   4.769302   4.901188   5.319728
    45  H    2.629684   3.419414   4.026078   4.573763   4.809218
    46  H    3.324384   2.704263   4.493609   4.038331   4.766383
    47  H    3.415205   1.105531   3.910076   2.167125   3.422239
    48  H    2.178535   3.903535   1.098922   3.440871   2.179082
    49  H    3.901802   2.169707   3.433923   1.099155   2.173698
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911932   0.000000
    33  H    4.080710   2.376860   0.000000
    34  H    4.153636   2.609130   1.813462   0.000000
    35  H    2.411374   5.473905   5.153314   5.888803   0.000000
    36  H    3.118821   4.681393   4.135052   5.358447   1.830942
    37  H    2.525593   3.915662   3.107509   2.483721   4.251447
    38  H    3.680168   4.308901   2.457587   2.603932   4.577404
    39  H    3.435551   2.510892   4.315322   3.656662   5.610102
    40  H    4.120578   2.460546   3.619672   2.351034   6.357077
    41  H    2.586199   3.112086   3.859802   2.879041   4.972093
    42  H    4.212439   6.842485   6.962801   7.850926   2.282566
    43  H    5.397617   4.220404   6.005384   6.721612   5.893412
    44  H    7.723183   9.024871   9.985127  10.941861   6.557829
    45  H    9.587840  11.213071  11.934815  12.980948   8.043547
    46  H    8.705351  10.879045  11.350828  12.344001   6.946737
    47  H    7.901726  10.613314  11.248551  11.895126   6.535946
    48  H   11.915420  13.752944  14.965212  15.581570  10.987069
    49  H    9.309710  12.138377  12.992714  13.372926   8.377288
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.442707   0.000000
    38  H    4.219745   1.838452   0.000000
    39  H    5.617182   3.931519   5.242557   0.000000
    40  H    6.181522   3.396532   4.502092   1.812017   0.000000
    41  H    5.240139   2.326462   3.934690   1.814740   1.814799
    42  H    3.070393   6.428403   6.790214   6.865754   7.999430
    43  H    5.235019   7.071325   7.631452   4.579788   5.941957
    44  H    6.677311  10.136638  10.634901   8.934255  10.494707
    45  H    8.264218  11.984806  12.366014  11.173991  12.694879
    46  H    7.436912  11.061945  11.436143  10.764738  12.201612
    47  H    7.568604  10.331663  11.066450   9.937120  11.450598
    48  H   11.685322  14.439967  15.315942  12.915550  14.664005
    49  H    9.627655  11.708905  12.714976  11.005847  12.598880
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.686444   0.000000
    43  H    5.898241   5.722890   0.000000
    44  H    9.589735   4.505417   5.626950   0.000000
    45  H   11.672226   5.786557   7.946623   2.365133   0.000000
    46  H   10.987409   4.672750   8.170269   2.971352   1.834456
    47  H   10.048125   4.518250   8.230855   3.864147   3.760640
    48  H   13.579173   8.919046  10.259980   5.513948   4.718047
    49  H   11.149173   6.655045   9.747057   5.727070   5.545401
                   46         47         48         49
    46  H    0.000000
    47  H    2.548989   0.000000
    48  H    5.433575   5.008986   0.000000
    49  H    4.767501   2.509778   4.343210   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.278732    1.736235   -0.681251
      2          9           0        7.274808   -1.513823    2.647680
      3          8           0       -5.240898   -1.899272   -0.878390
      4          8           0       -4.024315    2.237301    0.685321
      5          8           0       -1.402358    3.006892    0.643472
      6          8           0        1.034753    2.385843   -0.080372
      7          8           0        1.881433   -1.494157   -1.584805
      8          7           0       -4.549536    0.035494    0.378862
      9          7           0       -1.939678   -0.381143   -0.723626
     10          7           0        2.783686    0.605782   -1.417101
     11          6           0       -4.195611   -1.282101   -0.112698
     12          6           0       -5.874702    0.211207    0.963523
     13          6           0       -6.952120   -0.532617    0.158565
     14          6           0       -3.006940   -1.271989   -1.115535
     15          6           0       -6.496245   -1.931192   -0.204617
     16          6           0       -3.661455    1.095218    0.323500
     17          6           0       -2.256018    0.852697   -0.121663
     18          6           0       -5.933467   -0.216889    2.431562
     19          6           0       -0.653161   -0.656591   -1.078444
     20          6           0       -1.257638    1.783659    0.082706
     21          6           0        0.397778    0.218287   -0.880170
     22          6           0        0.170885    1.522803   -0.290644
     23          6           0        1.735404   -0.280038   -1.294138
     24          6           0        4.110058    0.156409   -1.742718
     25          6           0        4.947919   -0.258384   -0.565071
     26          6           0        6.004693    0.546671   -0.093714
     27          6           0        4.693156   -1.478949    0.067123
     28          6           0        6.797717    0.129033    0.989662
     29          6           0        5.461948   -1.910131    1.141029
     30          6           0        6.518675   -1.101998    1.602626
     31          1           0       -3.967897   -1.948029    0.775411
     32          1           0       -6.113561    1.319698    0.921357
     33          1           0       -7.174143    0.041199   -0.778663
     34          1           0       -7.891113   -0.583857    0.765326
     35          1           0       -2.614273   -2.325180   -1.184228
     36          1           0       -3.398736   -0.967930   -2.130187
     37          1           0       -6.412561   -2.578741    0.708790
     38          1           0       -7.184940   -2.410313   -0.951019
     39          1           0       -5.177063    0.339976    3.035049
     40          1           0       -6.948514    0.016094    2.833883
     41          1           0       -5.745880   -1.311362    2.542288
     42          1           0       -0.463370   -1.650573   -1.542875
     43          1           0       -2.333434    3.195489    0.859210
     44          1           0        2.698729    1.515243   -1.016070
     45          1           0        4.626094    1.000556   -2.286587
     46          1           0        4.027642   -0.726414   -2.443619
     47          1           0        3.858258   -2.101391   -0.303971
     48          1           0        7.621299    0.760591    1.350875
     49          1           0        5.256138   -2.871188    1.633121
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3637131      0.0547528      0.0529988
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.0883728625 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330550411382     A.U. after   11 cycles
             Convg  =    0.3855D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000000613   -0.000004728   -0.000004161
      2        9           0.000001482   -0.000002465    0.000001909
      3        8          -0.000002816    0.000004078    0.000005062
      4        8          -0.000000227    0.000004530    0.000001556
      5        8          -0.000002236   -0.000000274   -0.000001024
      6        8          -0.000003655    0.000008139    0.000003476
      7        8          -0.000000944   -0.000002780    0.000003323
      8        7          -0.000003395   -0.000001148   -0.000000407
      9        7          -0.000004919   -0.000002043   -0.000000507
     10        7           0.000008807   -0.000007545   -0.000022477
     11        6           0.000003070    0.000002031   -0.000005981
     12        6          -0.000006482    0.000000749    0.000000748
     13        6           0.000001167   -0.000002791    0.000003382
     14        6           0.000008568   -0.000005194    0.000001286
     15        6          -0.000000089    0.000001134   -0.000004196
     16        6           0.000004769   -0.000009528   -0.000002271
     17        6           0.000005445    0.000004905   -0.000001079
     18        6           0.000001238   -0.000002381    0.000003988
     19        6           0.000005608   -0.000003845   -0.000005539
     20        6           0.000000199    0.000004325    0.000003898
     21        6          -0.000011177    0.000003301   -0.000001254
     22        6          -0.000002216   -0.000009009   -0.000001130
     23        6          -0.000003038    0.000006960    0.000009479
     24        6           0.000000450   -0.000001255    0.000004319
     25        6          -0.000008442    0.000007199    0.000001420
     26        6           0.000011977   -0.000002939    0.000000292
     27        6          -0.000004551   -0.000003386   -0.000005125
     28        6          -0.000000676   -0.000004844   -0.000003955
     29        6           0.000004183   -0.000000550    0.000004759
     30        6          -0.000001655    0.000008489    0.000002891
     31        1           0.000001697    0.000001143    0.000003606
     32        1           0.000001995   -0.000001371   -0.000000190
     33        1          -0.000001897    0.000000565   -0.000001740
     34        1          -0.000001398    0.000000499   -0.000000665
     35        1           0.000000756   -0.000000459   -0.000000891
     36        1           0.000001414    0.000000525   -0.000001004
     37        1          -0.000000532    0.000000971    0.000000644
     38        1          -0.000002134    0.000001480   -0.000000152
     39        1          -0.000000825    0.000000383   -0.000001507
     40        1           0.000000760    0.000000533   -0.000000042
     41        1          -0.000000551   -0.000000592   -0.000000882
     42        1          -0.000003284   -0.000001419    0.000001749
     43        1           0.000004410    0.000001048   -0.000000246
     44        1          -0.000000835    0.000001445    0.000008257
     45        1          -0.000001843    0.000001426   -0.000000540
     46        1           0.000001254    0.000002034    0.000000105
     47        1           0.000001196    0.000003273    0.000000637
     48        1           0.000000900    0.000000102    0.000001110
     49        1          -0.000002140   -0.000000721   -0.000000930
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022477 RMS     0.000004163

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000014649 RMS     0.000002347
 Search for a local minimum.
 Step number  29 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29
 DE= -2.53D-08 DEPred=-1.98D-08 R= 1.28D+00
 Trust test= 1.28D+00 RLast= 2.26D-03 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00085   0.00152   0.00280   0.00389   0.00568
     Eigenvalues ---    0.00613   0.00865   0.00980   0.01090   0.01146
     Eigenvalues ---    0.01279   0.01450   0.01579   0.01615   0.01620
     Eigenvalues ---    0.01719   0.01882   0.01979   0.02058   0.02094
     Eigenvalues ---    0.02143   0.02155   0.02156   0.02158   0.02177
     Eigenvalues ---    0.02209   0.02260   0.02312   0.02411   0.03102
     Eigenvalues ---    0.03436   0.03840   0.04082   0.04427   0.04506
     Eigenvalues ---    0.04816   0.04831   0.05019   0.05253   0.05352
     Eigenvalues ---    0.05497   0.05604   0.05760   0.05826   0.06019
     Eigenvalues ---    0.06043   0.06240   0.06339   0.06748   0.07988
     Eigenvalues ---    0.08163   0.08806   0.09571   0.10333   0.10497
     Eigenvalues ---    0.11665   0.12143   0.13591   0.14975   0.15363
     Eigenvalues ---    0.15521   0.15717   0.15952   0.15976   0.16002
     Eigenvalues ---    0.16024   0.16040   0.16135   0.17380   0.17909
     Eigenvalues ---    0.19822   0.20817   0.21578   0.22363   0.22588
     Eigenvalues ---    0.23489   0.23570   0.23696   0.24183   0.24542
     Eigenvalues ---    0.24771   0.24960   0.25044   0.25113   0.25132
     Eigenvalues ---    0.25152   0.25314   0.25515   0.27883   0.28231
     Eigenvalues ---    0.29212   0.29995   0.30558   0.31937   0.32537
     Eigenvalues ---    0.32947   0.33526   0.33657   0.33862   0.33909
     Eigenvalues ---    0.33920   0.33974   0.34126   0.34143   0.34219
     Eigenvalues ---    0.34239   0.34257   0.34276   0.34733   0.34979
     Eigenvalues ---    0.35296   0.35323   0.35464   0.35642   0.36557
     Eigenvalues ---    0.38448   0.39110   0.39439   0.40464   0.42728
     Eigenvalues ---    0.43183   0.43414   0.44046   0.45014   0.46252
     Eigenvalues ---    0.46500   0.47138   0.49637   0.49817   0.52228
     Eigenvalues ---    0.53219   0.55679   0.56840   0.58056   0.65885
     Eigenvalues ---    0.70733   0.74152   0.80286   0.92094   0.94546
     Eigenvalues ---    0.994331000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.19287     -0.10906     -0.10833      0.00237      0.02214
 Iteration  1 RMS(Cart)=  0.00075483 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56011  -0.00001   0.00000   0.00000   0.00000   2.56011
    R2        2.55880   0.00000   0.00000   0.00000   0.00000   2.55880
    R3        2.71214  -0.00001   0.00000  -0.00001  -0.00001   2.71213
    R4        2.69303   0.00000   0.00001   0.00000   0.00001   2.69304
    R5        2.36551   0.00000   0.00000   0.00000   0.00000   2.36551
    R6        3.68736   0.00000  -0.00003  -0.00002  -0.00005   3.68731
    R7        2.55756   0.00000  -0.00001   0.00000  -0.00001   2.55755
    R8        1.84092   0.00000   0.00001   0.00001   0.00001   1.84093
    R9        2.34152   0.00001   0.00000   0.00000   0.00001   2.34153
   R10        3.96495   0.00000  -0.00010  -0.00008  -0.00018   3.96477
   R11        2.37527   0.00000   0.00001   0.00001   0.00001   2.37528
   R12        2.74040  -0.00001   0.00001   0.00000   0.00002   2.74041
   R13        2.75717  -0.00001   0.00000   0.00000  -0.00001   2.75716
   R14        2.61491  -0.00001   0.00001   0.00000   0.00001   2.61492
   R15        2.72949   0.00001   0.00000   0.00001   0.00000   2.72950
   R16        2.66230   0.00001   0.00000   0.00001   0.00001   2.66230
   R17        2.57509   0.00000   0.00000  -0.00001  -0.00001   2.57508
   R18        2.60391  -0.00001   0.00000  -0.00003  -0.00003   2.60389
   R19        2.71702   0.00000  -0.00001   0.00000  -0.00001   2.71701
   R20        1.88515   0.00000   0.00001   0.00000   0.00001   1.88516
   R21        2.93895   0.00000   0.00001   0.00000   0.00001   2.93896
   R22        2.14136   0.00000   0.00001  -0.00001   0.00000   2.14136
   R23        2.90432   0.00000   0.00001   0.00000   0.00001   2.90433
   R24        2.89187   0.00000   0.00001   0.00000   0.00001   2.89189
   R25        2.14430   0.00000   0.00000   0.00000   0.00000   2.14431
   R26        2.86325   0.00000   0.00000   0.00000   0.00000   2.86325
   R27        2.11865   0.00000   0.00000   0.00000   0.00000   2.11865
   R28        2.11488   0.00000   0.00000   0.00000   0.00000   2.11488
   R29        2.12803   0.00000   0.00000   0.00000   0.00000   2.12803
   R30        2.13420   0.00000   0.00000   0.00000   0.00000   2.13420
   R31        2.12175   0.00000   0.00000   0.00000   0.00000   2.12175
   R32        2.12203   0.00000   0.00001  -0.00001   0.00000   2.12203
   R33        2.82338   0.00000   0.00000   0.00000   0.00001   2.82339
   R34        2.60838   0.00000   0.00001   0.00000   0.00001   2.60839
   R35        2.10977   0.00000   0.00000   0.00000   0.00000   2.10977
   R36        2.10979   0.00000   0.00000   0.00000   0.00000   2.10979
   R37        2.10882   0.00000   0.00000   0.00000   0.00000   2.10882
   R38        2.61110   0.00001   0.00001   0.00001   0.00002   2.61112
   R39        2.10407   0.00000   0.00000   0.00001   0.00001   2.10408
   R40        2.83340   0.00000  -0.00001   0.00000   0.00000   2.83340
   R41        2.73898   0.00000   0.00000   0.00001   0.00001   2.73899
   R42        2.80861  -0.00001   0.00001   0.00000   0.00001   2.80861
   R43        2.84146   0.00000   0.00000  -0.00001   0.00000   2.84145
   R44        2.13353   0.00000  -0.00001   0.00000   0.00000   2.13352
   R45        2.13583   0.00000   0.00001  -0.00001   0.00000   2.13583
   R46        2.66382  -0.00001  -0.00001  -0.00002  -0.00003   2.66378
   R47        2.64180   0.00000   0.00001   0.00001   0.00002   2.64182
   R48        2.65707   0.00000   0.00000   0.00001   0.00001   2.65708
   R49        2.62545   0.00000   0.00000  -0.00001  -0.00001   2.62544
   R50        2.08915   0.00000   0.00001   0.00000   0.00001   2.08916
   R51        2.65170  -0.00001   0.00000  -0.00001  -0.00001   2.65169
   R52        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
   R53        2.66098   0.00000   0.00000   0.00001   0.00001   2.66099
   R54        2.07710   0.00000   0.00000   0.00000   0.00000   2.07710
    A1        1.98118   0.00000   0.00002  -0.00002   0.00000   1.98118
    A2        1.94866   0.00000  -0.00001  -0.00001  -0.00002   1.94864
    A3        2.05660   0.00000   0.00002   0.00000   0.00002   2.05663
    A4        2.12425   0.00000  -0.00002   0.00000  -0.00002   2.12423
    A5        2.10216   0.00000  -0.00001   0.00001   0.00000   2.10216
    A6        2.08309   0.00000   0.00000  -0.00001  -0.00001   2.08308
    A7        2.09703   0.00000   0.00001   0.00001   0.00003   2.09706
    A8        2.09472   0.00000   0.00000   0.00000   0.00000   2.09472
    A9        2.11894   0.00000  -0.00001   0.00003   0.00003   2.11896
   A10        2.07763   0.00000  -0.00001   0.00005   0.00004   2.07767
   A11        2.04266   0.00000   0.00002   0.00001   0.00003   2.04268
   A12        1.97556   0.00000   0.00001   0.00000   0.00001   1.97558
   A13        1.78794   0.00000   0.00001  -0.00001   0.00000   1.78794
   A14        1.88786   0.00000   0.00000   0.00000   0.00001   1.88787
   A15        1.98144   0.00000  -0.00002   0.00000  -0.00002   1.98142
   A16        1.89371   0.00000   0.00000   0.00000   0.00000   1.89371
   A17        1.93435   0.00000   0.00000   0.00001   0.00000   1.93436
   A18        1.94825   0.00000   0.00000  -0.00001   0.00000   1.94824
   A19        1.96665   0.00000   0.00001   0.00000   0.00002   1.96667
   A20        1.86915   0.00000  -0.00003   0.00001  -0.00002   1.86913
   A21        1.91785   0.00000   0.00001  -0.00001   0.00000   1.91785
   A22        1.88153   0.00000   0.00001  -0.00001   0.00000   1.88153
   A23        1.87637   0.00000   0.00000   0.00000   0.00000   1.87637
   A24        1.94052   0.00000   0.00000  -0.00001  -0.00001   1.94051
   A25        1.90600   0.00000   0.00000   0.00000   0.00000   1.90600
   A26        1.90327   0.00000   0.00000   0.00000   0.00000   1.90327
   A27        1.90883   0.00000  -0.00001   0.00000   0.00000   1.90883
   A28        1.91786   0.00000   0.00000   0.00001   0.00001   1.91787
   A29        1.88652   0.00000  -0.00001   0.00001   0.00000   1.88652
   A30        1.97556   0.00000   0.00000  -0.00001  -0.00001   1.97555
   A31        1.91318   0.00000   0.00001   0.00001   0.00002   1.91319
   A32        1.91140   0.00000  -0.00001   0.00000  -0.00001   1.91139
   A33        1.87524   0.00000   0.00000   0.00000   0.00000   1.87524
   A34        1.89222   0.00000   0.00000   0.00000   0.00000   1.89222
   A35        1.89437   0.00000   0.00000   0.00001   0.00000   1.89438
   A36        1.93659   0.00000   0.00000  -0.00001  -0.00001   1.93658
   A37        1.90910   0.00000   0.00000   0.00000   0.00000   1.90911
   A38        1.80858   0.00000   0.00000  -0.00001  -0.00001   1.80857
   A39        1.93883   0.00000   0.00000   0.00001   0.00001   1.93884
   A40        1.94834   0.00000   0.00000   0.00000   0.00000   1.94834
   A41        1.91811   0.00000  -0.00001   0.00001   0.00000   1.91811
   A42        2.09569   0.00000  -0.00001   0.00001   0.00000   2.09569
   A43        2.10238   0.00000   0.00000   0.00000  -0.00001   2.10238
   A44        2.08441   0.00000   0.00001  -0.00001   0.00000   2.08441
   A45        2.07224   0.00000   0.00000   0.00000   0.00000   2.07224
   A46        2.08466   0.00000   0.00000   0.00000   0.00000   2.08465
   A47        2.12563   0.00000   0.00000   0.00000   0.00000   2.12563
   A48        1.93157   0.00000   0.00000   0.00001   0.00001   1.93158
   A49        1.89888   0.00000   0.00000   0.00000   0.00000   1.89887
   A50        1.94238   0.00000   0.00000   0.00000   0.00000   1.94238
   A51        1.89347   0.00000   0.00000   0.00000  -0.00001   1.89346
   A52        1.89829   0.00000   0.00000  -0.00001  -0.00001   1.89828
   A53        1.89836   0.00000   0.00000   0.00000   0.00000   1.89837
   A54        2.15643   0.00000   0.00000   0.00000   0.00000   2.15643
   A55        2.03755   0.00000  -0.00001   0.00001   0.00001   2.03756
   A56        2.08916   0.00000   0.00001  -0.00001  -0.00001   2.08915
   A57        2.20632   0.00000   0.00000  -0.00001  -0.00001   2.20631
   A58        1.94152   0.00000   0.00000   0.00001   0.00001   1.94153
   A59        2.13521   0.00000   0.00000   0.00000   0.00000   2.13521
   A60        2.10503   0.00000   0.00000   0.00000   0.00000   2.10502
   A61        2.01780   0.00000   0.00000  -0.00002  -0.00002   2.01778
   A62        2.16030   0.00000   0.00000   0.00002   0.00002   2.16032
   A63        2.09533   0.00000   0.00000  -0.00002  -0.00002   2.09531
   A64        2.19786   0.00000   0.00000   0.00002   0.00001   2.19788
   A65        1.98997   0.00000   0.00000   0.00000   0.00000   1.98997
   A66        2.10824   0.00000   0.00000  -0.00001  -0.00001   2.10823
   A67        2.08614   0.00000   0.00000   0.00000  -0.00001   2.08614
   A68        2.08748   0.00000   0.00001   0.00002   0.00002   2.08750
   A69        2.00743   0.00000   0.00000  -0.00001  -0.00001   2.00742
   A70        1.87241   0.00000  -0.00001   0.00001   0.00000   1.87241
   A71        1.89368   0.00000   0.00000   0.00001   0.00001   1.89369
   A72        1.90588   0.00000   0.00000  -0.00001  -0.00001   1.90587
   A73        1.88688   0.00000   0.00001   0.00000   0.00000   1.88689
   A74        1.89506   0.00000   0.00000   0.00001   0.00001   1.89507
   A75        2.12009   0.00000   0.00002  -0.00001   0.00001   2.12010
   A76        2.08689   0.00000  -0.00002   0.00000  -0.00002   2.08687
   A77        2.07606   0.00000   0.00000   0.00000   0.00001   2.07606
   A78        2.10377   0.00000   0.00000   0.00000   0.00000   2.10377
   A79        2.07245   0.00000   0.00000   0.00000   0.00000   2.07245
   A80        2.10695   0.00000   0.00000   0.00000   0.00000   2.10695
   A81        2.11727   0.00000   0.00000  -0.00001  -0.00001   2.11726
   A82        2.06849   0.00000  -0.00001  -0.00001  -0.00002   2.06847
   A83        2.09742   0.00000   0.00002   0.00001   0.00003   2.09745
   A84        2.07716   0.00000   0.00000   0.00000   0.00000   2.07715
   A85        2.10047   0.00000   0.00000  -0.00001   0.00000   2.10046
   A86        2.10556   0.00000   0.00000   0.00001   0.00001   2.10556
   A87        2.08350   0.00000   0.00000   0.00000   0.00000   2.08350
   A88        2.11041   0.00000   0.00000   0.00001   0.00001   2.11042
   A89        2.08927   0.00000   0.00000  -0.00001  -0.00001   2.08926
   A90        2.08623   0.00000   0.00000   0.00001   0.00001   2.08624
   A91        2.09153   0.00000   0.00000  -0.00001  -0.00001   2.09152
   A92        2.10542   0.00000   0.00000   0.00000   0.00000   2.10542
    D1       -0.91793   0.00000   0.00007  -0.00003   0.00004  -0.91789
    D2       -3.05829   0.00000   0.00008  -0.00002   0.00006  -3.05823
    D3        1.18100   0.00000   0.00007  -0.00002   0.00005   1.18105
    D4        1.01969   0.00000  -0.00002   0.00005   0.00003   1.01972
    D5       -1.12533   0.00000  -0.00003   0.00005   0.00002  -1.12531
    D6        3.11295   0.00000  -0.00002   0.00004   0.00002   3.11297
    D7       -0.05287   0.00000   0.00008  -0.00003   0.00005  -0.05283
    D8        3.10593   0.00000   0.00008  -0.00001   0.00006   3.10599
    D9        0.77660   0.00000  -0.00008   0.00000  -0.00008   0.77653
   D10        2.80542   0.00000  -0.00007  -0.00002  -0.00008   2.80533
   D11       -1.31899   0.00000  -0.00009  -0.00001  -0.00009  -1.31908
   D12       -2.38460   0.00000  -0.00017   0.00004  -0.00013  -2.38473
   D13       -0.35578   0.00000  -0.00016   0.00002  -0.00014  -0.35592
   D14        1.80299   0.00000  -0.00018   0.00003  -0.00015   1.80284
   D15       -0.71955   0.00000   0.00005   0.00001   0.00006  -0.71950
   D16        1.44833   0.00000   0.00008  -0.00001   0.00007   1.44840
   D17       -2.77516   0.00000   0.00006   0.00001   0.00007  -2.77509
   D18        2.44139   0.00000   0.00014  -0.00003   0.00011   2.44150
   D19       -1.67391   0.00000   0.00017  -0.00005   0.00013  -1.67378
   D20        0.38578   0.00000   0.00015  -0.00003   0.00012   0.38591
   D21        3.06983   0.00000   0.00011  -0.00005   0.00006   3.06989
   D22       -0.11182   0.00000   0.00012  -0.00007   0.00006  -0.11177
   D23       -0.09188   0.00000   0.00001  -0.00001   0.00000  -0.09188
   D24        3.00966   0.00000   0.00003  -0.00003   0.00000   3.00965
   D25       -0.65686   0.00000   0.00003  -0.00004  -0.00001  -0.65687
   D26       -2.74999   0.00000   0.00002  -0.00004  -0.00002  -2.75001
   D27        1.45667   0.00000   0.00002  -0.00005  -0.00003   1.45664
   D28        2.62313   0.00000  -0.00012  -0.00006  -0.00018   2.62295
   D29        0.53000   0.00000  -0.00013  -0.00006  -0.00019   0.52981
   D30       -1.54653   0.00000  -0.00013  -0.00007  -0.00020  -1.54672
   D31        0.19564   0.00000  -0.00008   0.00000  -0.00008   0.19556
   D32       -2.98420   0.00000  -0.00007  -0.00001  -0.00008  -2.98428
   D33       -3.08416   0.00000   0.00007   0.00002   0.00009  -3.08407
   D34        0.01919   0.00000   0.00008   0.00001   0.00009   0.01928
   D35        3.00434   0.00000   0.00006   0.00003   0.00009   3.00443
   D36       -0.14723   0.00000   0.00009   0.00004   0.00013  -0.14711
   D37        0.00206   0.00000  -0.00009   0.00001  -0.00008   0.00199
   D38        3.13368   0.00000  -0.00006   0.00002  -0.00004   3.13364
   D39       -0.11629   0.00000  -0.00001   0.00013   0.00012  -0.11617
   D40        3.08076   0.00000  -0.00001   0.00006   0.00006   3.08082
   D41       -2.93439   0.00000   0.00001  -0.00022  -0.00021  -2.93461
   D42        0.26266   0.00000   0.00001  -0.00028  -0.00028   0.26238
   D43       -1.51429   0.00000   0.00021  -0.00009   0.00012  -1.51417
   D44        2.64511   0.00000   0.00021  -0.00007   0.00014   2.64525
   D45        0.60087   0.00000   0.00022  -0.00009   0.00013   0.60100
   D46        1.31000   0.00000   0.00019   0.00026   0.00045   1.31045
   D47       -0.81379   0.00000   0.00019   0.00028   0.00047  -0.81332
   D48       -2.85803   0.00000   0.00020   0.00026   0.00046  -2.85757
   D49        2.86421   0.00000   0.00010   0.00002   0.00012   2.86433
   D50       -1.30430   0.00000   0.00012   0.00002   0.00014  -1.30416
   D51        0.73988   0.00000   0.00012   0.00003   0.00015   0.74003
   D52        0.72784   0.00000   0.00009   0.00003   0.00012   0.72796
   D53        2.84252   0.00000   0.00010   0.00003   0.00014   2.84265
   D54       -1.39649   0.00000   0.00010   0.00004   0.00014  -1.39635
   D55       -1.40861   0.00000   0.00011   0.00002   0.00013  -1.40848
   D56        0.70606   0.00000   0.00013   0.00003   0.00015   0.70622
   D57        2.75024   0.00000   0.00012   0.00003   0.00016   2.75040
   D58        0.78418   0.00000  -0.00001   0.00002   0.00001   0.78419
   D59       -1.32370   0.00000  -0.00001   0.00002   0.00002  -1.32368
   D60        2.90151   0.00000   0.00000   0.00002   0.00001   2.90153
   D61       -1.41087   0.00000  -0.00004   0.00002  -0.00001  -1.41089
   D62        2.76444   0.00000  -0.00003   0.00003  -0.00001   2.76443
   D63        0.70646   0.00000  -0.00003   0.00002  -0.00001   0.70645
   D64        2.83232   0.00000  -0.00004   0.00003  -0.00001   2.83231
   D65        0.72445   0.00000  -0.00004   0.00003  -0.00001   0.72444
   D66       -1.33353   0.00000  -0.00003   0.00002  -0.00001  -1.33353
   D67        0.98844   0.00000  -0.00010  -0.00003  -0.00013   0.98831
   D68        3.06724   0.00000  -0.00011  -0.00003  -0.00013   3.06711
   D69       -1.12454   0.00000  -0.00011  -0.00003  -0.00013  -1.12467
   D70       -3.11021   0.00000  -0.00008  -0.00004  -0.00012  -3.11033
   D71       -1.03141   0.00000  -0.00009  -0.00004  -0.00012  -1.03153
   D72        1.05999   0.00000  -0.00008  -0.00004  -0.00012   1.05987
   D73       -1.06700   0.00000  -0.00007  -0.00005  -0.00012  -1.06712
   D74        1.01180   0.00000  -0.00008  -0.00005  -0.00012   1.01168
   D75        3.10320   0.00000  -0.00008  -0.00005  -0.00012   3.10308
   D76       -0.94504   0.00000   0.00000  -0.00005  -0.00005  -0.94509
   D77        1.18271   0.00000   0.00000  -0.00005  -0.00005   1.18267
   D78       -2.95286   0.00000  -0.00001  -0.00003  -0.00004  -2.95290
   D79        1.16116   0.00000   0.00000  -0.00006  -0.00006   1.16110
   D80       -2.99427   0.00000   0.00000  -0.00006  -0.00005  -2.99432
   D81       -0.84665   0.00000  -0.00001  -0.00004  -0.00005  -0.84670
   D82       -3.05382   0.00000  -0.00001  -0.00004  -0.00005  -3.05387
   D83       -0.92606   0.00000  -0.00001  -0.00004  -0.00004  -0.92611
   D84        1.22155   0.00000  -0.00001  -0.00002  -0.00004   1.22151
   D85       -2.96389   0.00000   0.00002   0.00004   0.00006  -2.96383
   D86        0.21688   0.00000   0.00001   0.00005   0.00006   0.21694
   D87        0.21792   0.00000   0.00000   0.00006   0.00006   0.21798
   D88       -2.88450   0.00000   0.00000   0.00007   0.00007  -2.88443
   D89        3.14001   0.00000   0.00001   0.00002   0.00004   3.14005
   D90       -0.02056   0.00000   0.00002   0.00000   0.00002  -0.02055
   D91       -0.04103   0.00000   0.00002   0.00001   0.00003  -0.04100
   D92        3.08158   0.00000   0.00003  -0.00002   0.00001   3.08159
   D93       -0.02200   0.00000   0.00000  -0.00004  -0.00004  -0.02204
   D94        3.10862   0.00000   0.00002   0.00000   0.00001   3.10863
   D95        3.12985   0.00000  -0.00004  -0.00004  -0.00008   3.12978
   D96       -0.02272   0.00000  -0.00001  -0.00001  -0.00002  -0.02274
   D97       -0.00841   0.00000  -0.00008  -0.00005  -0.00013  -0.00855
   D98        3.12679   0.00000  -0.00010  -0.00004  -0.00014   3.12665
   D99       -3.13362   0.00000  -0.00009  -0.00003  -0.00012  -3.13374
   D100       0.00159   0.00000  -0.00010  -0.00002  -0.00012   0.00147
   D101      -3.12922   0.00000   0.00008   0.00005   0.00013  -3.12909
   D102       0.01920   0.00000   0.00010   0.00004   0.00013   0.01933
   D103       0.02429   0.00000   0.00005   0.00001   0.00007   0.02436
   D104      -3.11048   0.00000   0.00007   0.00000   0.00007  -3.11041
   D105      -0.19694   0.00000   0.00013   0.00039   0.00053  -0.19641
   D106       2.88990   0.00000   0.00014   0.00046   0.00060   2.89050
   D107       2.93328   0.00000   0.00016   0.00043   0.00059   2.93387
   D108      -0.26306   0.00001   0.00016   0.00049   0.00065  -0.26241
   D109      -1.85482   0.00000   0.00013   0.00010   0.00023  -1.85460
   D110       1.30591   0.00000   0.00013   0.00012   0.00024   1.30615
   D111       0.25072   0.00000   0.00011   0.00010   0.00021   0.25094
   D112      -2.87173   0.00000   0.00012   0.00012   0.00023  -2.87150
   D113       2.30951   0.00000   0.00012   0.00010   0.00022   2.30972
   D114      -0.81295   0.00000   0.00012   0.00012   0.00024  -0.81271
   D115       0.02057   0.00000  -0.00001  -0.00001  -0.00002   0.02055
   D116      -3.11594   0.00000   0.00000   0.00003   0.00003  -3.11591
   D117      -3.14005   0.00000  -0.00001  -0.00003  -0.00004  -3.14009
   D118       0.00663   0.00000   0.00000   0.00001   0.00001   0.00664
   D119       3.11879   0.00000  -0.00001  -0.00004  -0.00004   3.11875
   D120      -0.02589   0.00000  -0.00003  -0.00003  -0.00006  -0.02595
   D121      -0.00415   0.00000   0.00000  -0.00002  -0.00002  -0.00417
   D122       3.13436   0.00000  -0.00003  -0.00002  -0.00004   3.13432
   D123       3.14136   0.00000   0.00002   0.00003   0.00005   3.14140
   D124       0.00288   0.00000   0.00001   0.00003   0.00004   0.00291
   D125      -0.00523   0.00000   0.00001  -0.00001  -0.00001  -0.00524
   D126       3.13948   0.00000   0.00000  -0.00001  -0.00002   3.13946
   D127       0.00032   0.00000   0.00001   0.00002   0.00003   0.00035
   D128      -3.14124   0.00000   0.00001   0.00005   0.00006  -3.14118
   D129      -3.13814   0.00000   0.00003   0.00002   0.00005  -3.13809
   D130       0.00349   0.00000   0.00003   0.00005   0.00008   0.00357
   D131      -3.14038   0.00000  -0.00001  -0.00004  -0.00005  -3.14043
   D132       0.00132   0.00000   0.00000   0.00002   0.00001   0.00133
   D133      -0.00191   0.00000   0.00000  -0.00004  -0.00004  -0.00195
   D134       3.13979   0.00000   0.00001   0.00002   0.00002   3.13981
   D135      -3.14036   0.00000   0.00000   0.00004   0.00004  -3.14032
   D136       0.00113   0.00000   0.00000  -0.00002  -0.00002   0.00110
   D137       0.00120   0.00000   0.00000   0.00001   0.00001   0.00121
   D138      -3.14050   0.00000  -0.00001  -0.00005  -0.00006  -3.14056
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003231     0.001800     NO 
 RMS     Displacement     0.000755     0.001200     YES
 Predicted change in Energy=-1.015107D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.174874    1.283035    1.571558
      2          9           0       -7.274303   -0.099660   -2.846164
      3          8           0        5.294918   -2.093752   -0.157436
      4          8           0        4.107989    2.306850    0.355405
      5          8           0        1.498107    2.984457    0.800412
      6          8           0       -0.933951    2.112626    1.217675
      7          8           0       -1.807067   -2.023956    0.815116
      8          7           0        4.608046    0.203923   -0.383113
      9          7           0        2.012886   -0.657098    0.467969
     10          7           0       -2.683405   -0.072896    1.638077
     11          6           0        4.244711   -1.191667   -0.535719
     12          6           0        5.924803    0.620483   -0.853634
     13          6           0        7.006061   -0.412420   -0.498578
     14          6           0        3.074572   -1.633210    0.388707
     15          6           0        6.537361   -1.821364   -0.800111
     16          6           0        3.735885    1.126573    0.167189
     17          6           0        2.335438    0.714206    0.484918
     18          6           0        5.951227    0.905907   -2.356868
     19          6           0        0.729238   -1.058255    0.687520
     20          6           0        1.346540    1.640602    0.747799
     21          6           0       -0.312881   -0.184367    0.931519
     22          6           0       -0.078524    1.244618    0.993767
     23          6           0       -1.649644   -0.810759    1.103708
     24          6           0       -4.009795   -0.615634    1.753572
     25          6           0       -4.873941   -0.447635    0.534582
     26          6           0       -5.927652    0.488148    0.502732
     27          6           0       -4.647223   -1.249864   -0.587650
     28          6           0       -6.745371    0.610634   -0.634527
     29          6           0       -5.440737   -1.143861   -1.723133
     30          6           0       -6.494198   -0.209738   -1.744894
     31          1           0        3.991741   -1.380452   -1.624027
     32          1           0        6.179773    1.587768   -0.317968
     33          1           0        7.252844   -0.328034    0.591806
     34          1           0        7.933195   -0.186348   -1.083217
     35          1           0        2.668640   -2.601050   -0.019484
     36          1           0        3.488793   -1.824816    1.421755
     37          1           0        6.428226   -1.982834   -1.905848
     38          1           0        7.232638   -2.590224   -0.368349
     39          1           0        5.191839    1.679275   -2.624590
     40          1           0        6.961988    1.292080   -2.632007
     41          1           0        5.746602   -0.017979   -2.948379
     42          1           0        0.534048   -2.153933    0.654112
     43          1           0        2.427687    3.246543    0.673054
     44          1           0       -2.593116    0.919147    1.691667
     45          1           0       -4.504581   -0.107928    2.632257
     46          1           0       -3.927018   -1.720675    1.975975
     47          1           0       -3.814534   -1.976450   -0.557472
     48          1           0       -7.566418    1.340842   -0.651989
     49          1           0       -5.256960   -1.778157   -2.601792
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757821   0.000000
     3  O   12.080904  13.007343   0.000000
     4  O   10.405023  12.066396   4.586623   0.000000
     5  O    7.897097   9.988217   6.412601   2.732886   0.000000
     6  O    5.317963   7.849144   7.640900   5.118828   2.617080
     7  O    5.530474   6.855549   7.168606   7.345414   6.000716
     8  N   11.011658  12.138740   2.408742   2.284243   4.336338
     9  N    8.486545   9.876543   3.636872   3.631407   3.692755
    10  N    3.746109   6.417591   8.423856   7.309684   5.247298
    11  C   10.914785  11.799081   1.435197   3.612813   5.173886
    12  C   12.358103  13.368065   2.872024   2.757974   5.283926
    13  C   13.449798  14.475419   2.423070   4.064792   6.600280
    14  C    9.770153  10.950588   2.332446   4.073467   4.896692
    15  C   13.298987  14.068144   1.425094   4.927395   7.145046
    16  C   10.010988  11.480775   3.592556   1.251775   2.976635
    17  C    8.598242  10.203215   4.129863   2.386467   2.440225
    18  C   12.752140  13.272724   3.777062   3.566033   5.841153
    19  C    7.343700   8.801278   4.757272   4.780188   4.116725
    20  C    7.574833   9.500737   5.509495   2.867658   1.353399
    21  C    6.076668   7.920825   6.023203   5.107070   3.652166
    22  C    6.123790   8.266280   6.429919   4.366089   2.355884
    23  C    5.008051   6.909699   7.173806   6.590128   4.940040
    24  C    2.885419   5.663993   9.613244   8.740378   6.648771
    25  C    2.400618   4.160801  10.324451   9.396508   7.242439
    26  C    1.354752   3.657061  11.534648  10.200170   7.839775
    27  C    3.662169   3.650397   9.987162   9.497016   7.590868
    28  C    2.375795   2.382357  12.349488  11.029621   8.697644
    29  C    4.157376   2.390297  10.890729  10.363681   8.459246
    30  C    3.650918   1.354059  12.043786  11.097335   8.975434
    31  H   10.984807  11.404288   2.087572   4.186628   5.581088
    32  H   12.502019  13.793163   3.789766   2.294079   5.011937
    33  H   13.559465  14.930164   2.740912   4.109576   6.643276
    34  H   14.430680  15.309588   3.384637   4.787261   7.417035
    35  H    9.789039  10.635280   2.678379   5.128329   5.765438
    36  H   10.152223  11.706217   2.414179   4.311748   5.241946
    37  H   13.475770  13.863254   2.086537   5.375700   7.503592
    38  H   14.089952  14.926279   2.011399   5.853938   8.082569
    39  H   12.122988  12.594379   4.509237   3.232484   5.203633
    40  H   13.793012  14.305760   4.512924   4.254374   6.670805
    41  H   12.815775  13.021563   3.507452   4.359458   6.412314
    42  H    7.593688   8.800131   4.829918   5.723711   5.230092
    43  H    8.869427  10.849450   6.117964   1.951241   0.974180
    44  H    3.602199   6.598742   8.643947   6.972526   4.668827
    45  H    2.418624   6.138773  10.380561   9.229928   6.996482
    46  H    3.773418   6.089748   9.472842   9.132828   7.276826
    47  H    4.552826   4.553071   9.118986   9.052424   7.394499
    48  H    2.623719   2.640981  13.321223  11.757542   9.326122
    49  H    5.256454   2.635667  10.835894  10.636473   8.938032
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.246846   0.000000
     8  N    6.076134   6.895860   0.000000
     9  N    4.113063   4.071960   2.863661   0.000000
    10  N    2.830871   2.291696   7.571466   4.874997   0.000000
    11  C    6.388371   6.256315   1.450164   2.504834   7.346824
    12  C    7.318423   8.340240   1.459027   4.322261   8.988361
    13  C    8.506772   9.055057   2.478645   5.091745   9.928057
    14  C    5.548579   4.915782   2.514420   1.444387   6.095064
    15  C    8.681489   8.501735   2.828062   4.840911   9.696620
    16  C    4.887044   6.408585   1.383756   2.498135   6.693992
    17  C    3.630622   4.976637   2.485683   1.408830   5.209423
    18  C    7.851064   8.879004   2.488498   5.092466   9.564231
    19  C    3.619634   2.716929   4.217168   1.362675   3.677040
    20  C    2.375759   4.835158   3.739042   2.408682   4.468682
    21  C    2.396621   2.372811   5.108283   2.418170   2.476093
    22  C    1.239084   3.701805   4.994276   2.875237   2.989379
    23  C    3.011874   1.256946   6.511444   3.720471   1.377917
    24  C    4.146252   2.777783   8.916518   6.158505   1.437781
    25  C    4.748166   3.459654   9.548549   6.890334   2.481246
    26  C    5.299728   4.836060  10.576694   8.022777   3.482660
    27  C    5.324841   3.260898   9.370984   6.769251   3.193070
    28  C    6.281658   5.781814  11.363481   8.917943   4.704414
    29  C    6.290006   4.518941  10.226936   7.784238   4.477452
    30  C    6.714651   5.640411  11.193096   8.801555   5.097584
    31  H    6.673777   6.323740   2.104743   2.969099   7.543778
    32  H    7.296489   8.838441   2.095135   4.797923   9.227125
    33  H    8.565755   9.219979   2.868519   5.251741   9.994440
    34  H    9.444875  10.092233   3.420390   6.138227  10.960406
    35  H    6.060361   4.589286   3.429490   2.108690   6.146825
    36  H    5.925011   5.334210   2.937016   2.109875   6.419660
    37  H    8.985034   8.673257   3.227024   5.185345   9.961379
    38  H    9.556435   9.134413   3.833531   5.628695  10.425478
    39  H    7.244039   8.633087   2.746215   5.012814   9.124686
    40  H    8.822653   9.988747   3.432586   6.156521  10.636276
    41  H    8.156304   8.674432   2.815340   5.101033   9.597063
    42  H    4.547103   2.350242   4.820040   2.112374   3.956122
    43  H    3.589288   6.762506   3.889343   3.930971   6.170349
    44  H    2.098067   3.169869   7.528147   5.019685   0.997584
    45  H    4.436361   3.774884   9.603629   6.889347   2.075163
    46  H    4.922160   2.435932   9.061827   6.219947   2.091871
    47  H    5.307490   2.432319   8.701971   6.062264   3.118237
    48  H    6.934040   6.829670  12.230391   9.849322   5.575560
    49  H    6.958083   4.861834  10.303860   7.970625   5.244767
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491519   0.000000
    13  C    2.869435   1.536903   0.000000
    14  C    1.555232   3.840098   4.211200   0.000000
    15  C    2.392210   2.518077   1.515166   3.666006   0.000000
    16  C    2.475322   2.467704   3.675022   2.846543   4.180224
    17  C    2.884333   3.831977   4.904209   2.462912   5.073124
    18  C    3.260153   1.530320   2.510757   4.718097   3.194535
    19  C    3.724602   5.673378   6.420470   2.433199   6.043979
    20  C    4.250713   4.956382   6.148051   3.719258   6.428520
    21  C    4.892758   6.537832   7.460837   3.724060   7.252870
    22  C    5.192800   6.312081   7.427261   4.311613   7.509207
    23  C    6.129945   7.953105   8.811765   4.848285   8.465985
    24  C    8.585426  10.345131  11.245557   7.286053  10.918681
    25  C    9.211349  10.939876  11.924894   8.037769  11.570928
    26  C   10.362294  11.930546  13.003637   9.249498  12.743932
    27  C    8.892276  10.739491  11.683675   7.792712  11.201191
    28  C   11.137322  12.672071  13.790104  10.124876  13.504555
    29  C    9.758080  11.534488  12.528260   8.786912  12.032698
    30  C   10.851288  12.478589  13.559180   9.906558  13.164782
    31  H    1.133159   2.886862   3.360037   2.226249   2.711720
    32  H    3.393691   1.134718   2.171663   4.529498   3.461577
    33  H    3.326566   2.180063   1.121142   4.382087   2.163188
    34  H    3.862038   2.176539   1.119147   5.278843   2.168359
    35  H    2.176432   4.655822   4.881890   1.126107   4.022971
    36  H    2.191801   4.134130   4.248966   1.129371   3.772330
    37  H    2.696467   2.852692   2.186437   4.078506   1.122781
    38  H    3.303283   3.500654   2.193429   4.333419   1.122931
    39  H    3.674609   2.189649   3.490919   4.953316   4.170567
    40  H    4.236392   2.165504   2.731077   5.726607   3.637263
    41  H    3.074761   2.197123   2.782687   4.569996   2.914199
    42  H    4.013810   6.247473   6.800625   2.606886   6.185882
    43  H    4.945748   4.632147   5.976808   4.930649   6.689045
    44  H    7.494842   8.895093   9.935513   6.350978   9.853171
    45  H    9.368066  11.020619  11.932716   8.050066  11.689376
    46  H    8.565373  10.514090  11.285706   7.179787  10.826820
    47  H    8.097394  10.083970  10.933203   6.962245  10.355900
    48  H   12.080145  13.511944  14.678372  11.097689  14.454691
    49  H    9.741374  11.568982  12.516805   8.853165  11.931217
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494072   0.000000
    18  C    3.365605   4.602872   0.000000
    19  C    3.752885   2.400530   6.355738   0.000000
    20  C    2.512032   1.380302   5.601953   2.769210   0.000000
    21  C    4.323803   2.832045   7.158298   1.381748   2.473447
    22  C    3.904726   2.523386   6.906474   2.459572   1.499370
    23  C    5.799504   4.311531   8.526181   2.427662   3.887539
    24  C    8.096139   6.606053  10.882682   4.877583   5.898517
    25  C    8.760264   7.302567  11.286134   5.638428   6.565103
    26  C    9.690414   8.266201  12.225367   6.836643   7.368994
    27  C    8.746070   7.332498  10.959226   5.528934   6.787003
    28  C   10.524527   9.150135  12.816288   7.771922   8.273492
    29  C    9.640466   8.294383  11.592239   6.624739   7.741179
    30  C   10.492683   9.153590  12.510307   7.669071   8.432938
    31  H    3.091777   3.402731   3.099045   4.011357   4.663626
    32  H    2.533903   4.023263   2.162008   6.141724   4.949626
    33  H    3.829515   5.027781   3.451303   6.565046   6.227704
    34  H    4.572164   5.882595   2.596806   7.469453   7.076326
    35  H    3.881885   3.369922   5.342049   2.577082   4.508690
    36  H    3.216471   2.941857   5.272421   2.956663   4.129477
    37  H    4.605930   5.453504   2.962393   6.329207   6.781936
    38  H    5.131146   5.969078   4.221274   6.764318   7.334291
    39  H    3.196766   4.331216   1.116443   6.195075   5.114766
    40  H    4.274415   5.608398   1.116454   7.442480   6.563369
    41  H    3.880689   4.894862   1.115940   6.282984   5.981068
    42  H    4.609834   3.391143   6.911906   1.113429   3.881676
    43  H    2.541959   2.540991   5.203301   4.627767   1.937399
    44  H    6.513318   5.078276   9.454977   3.994554   4.114884
    45  H    8.689409   7.216150  11.629408   5.663743   6.390942
    46  H    8.372492   6.882605  11.101900   4.876437   6.373147
    47  H    8.195287   6.793259  10.340015   4.799891   6.436108
    48  H   11.333977   9.986590  13.631673   8.738871   9.027186
    49  H    9.847638   8.566455  11.527690   6.868216   8.155604
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449413   0.000000
    23  C    1.486254   2.589417   0.000000
    24  C    3.811684   4.415058   2.455751   0.000000
    25  C    4.585864   5.105938   3.294216   1.503632   0.000000
    26  C    5.671137   5.918248   4.511063   2.541872   1.409614
    27  C    4.714837   5.440251   3.469725   2.507964   1.397990
    28  C    6.667942   6.892033   5.568506   3.832770   2.447243
    29  C    5.853436   6.468362   4.740715   3.796590   2.429663
    30  C    6.735913   7.125748   5.652032   4.310020   2.806748
    31  H    5.146960   5.505533   6.292083   8.718813   9.172244
    32  H    6.845161   6.403490   8.311068  10.628902  11.271837
    33  H    7.574711   7.508913   8.930250  11.326052  12.127511
    34  H    8.488635   8.399355   9.849026  12.282779  12.911556
    35  H    3.954014   4.833503   4.807731   7.189374   7.863506
    36  H    4.169427   4.725500   5.247189   7.602699   8.521680
    37  H    7.531776   7.820614   8.699607  11.145082  11.664112
    38  H    8.025749   8.367465   9.177601  11.610075  12.327823
    39  H    6.813297   6.407664   8.179631  10.445333  10.762158
    40  H    8.234217   7.919425   9.619652  11.968822  12.375100
    41  H    7.197127   7.146102   8.470677  10.846789  11.185328
    42  H    2.161812   3.469980   2.602837   4.921553   5.672045
    43  H    4.398711   3.223609   5.768170   7.584531   8.184125
    44  H    2.644814   2.629861   2.056310   2.089585   2.899846
    45  H    4.524235   4.909583   3.313774   1.129011   2.156866
    46  H    4.063634   4.956673   2.602927   1.130234   2.143574
    47  H    4.205976   5.171015   2.967340   2.689028   2.156896
    48  H    7.579417   7.667225   6.536060   4.718484   3.443259
    49  H    6.282386   6.991524   5.261114   4.677186   3.428385
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418495   0.000000
    28  C    1.406067   2.804616   0.000000
    29  C    2.802681   1.389324   2.442414   0.000000
    30  C    2.420712   2.415034   1.403215   1.408133   0.000000
    31  H   10.315480   8.701887  10.964903   9.435965  10.551781
    32  H   12.184927  11.195924  12.965891  12.019672  12.880088
    33  H   13.206043  11.993852  14.083146  12.928709  13.944724
    34  H   13.967579  12.635014  14.707032  13.423426  14.442577
    35  H    9.149431   7.461258   9.965781   8.413549   9.625644
    36  H    9.739807   8.400180  10.719039   9.491602  10.596992
    37  H   12.828668  11.177677  13.486511  11.899980  13.044493
    38  H   13.543574  11.957247  14.342282  12.827386  13.999557
    39  H   11.612149  10.465951  12.149046  11.037861  11.870370
    40  H   13.289684  12.058800  13.868885  12.672310  13.568764
    41  H   12.184193  10.729501  12.720002  11.310411  12.301315
    42  H    6.982627   5.404154   7.892614   6.509193   7.676677
    43  H    8.800536   8.477111   9.633419   9.323596   9.868758
    44  H    3.566295   3.757560   4.769442   4.901613   5.320035
    45  H    2.629699   3.419381   4.026084   4.573726   4.809199
    46  H    3.324437   2.704170   4.493644   4.038250   4.766362
    47  H    3.415193   1.105536   3.910082   2.167143   3.422257
    48  H    2.178536   3.903536   1.098921   3.440875   2.179082
    49  H    3.901799   2.169709   3.433921   1.099157   2.173699
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911981   0.000000
    33  H    4.080722   2.376861   0.000000
    34  H    4.153723   2.609134   1.813464   0.000000
    35  H    2.411434   5.473878   5.153174   5.888790   0.000000
    36  H    3.118847   4.681211   4.134883   5.358374   1.830945
    37  H    2.525618   3.915646   3.107513   2.483751   4.251476
    38  H    3.680175   4.308907   2.457603   2.603928   4.577324
    39  H    3.435592   2.510954   4.315349   3.656694   5.610196
    40  H    4.120778   2.460501   3.619714   2.351115   6.357246
    41  H    2.586461   3.112092   3.859768   2.878952   4.972378
    42  H    4.212342   6.842475   6.962759   7.850928   2.282570
    43  H    5.397400   4.220404   6.005527   6.721595   5.893387
    44  H    7.722844   9.024924   9.985394  10.941906   6.557888
    45  H    9.587635  11.213145  11.935197  12.981108   8.043785
    46  H    8.705315  10.879117  11.350978  12.344127   6.946915
    47  H    7.901309  10.613538  11.248333  11.894957   6.535373
    48  H   11.913914  13.752466  14.964716  15.580638  10.986127
    49  H    9.308741  12.138540  12.992195  13.372363   8.376193
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.442767   0.000000
    38  H    4.219798   1.838452   0.000000
    39  H    5.617111   3.931449   5.242529   0.000000
    40  H    6.181513   3.396656   4.502186   1.812016   0.000000
    41  H    5.240271   2.326400   3.934629   1.814738   1.814802
    42  H    3.070523   6.428374   6.790204   6.865740   7.999499
    43  H    5.234996   7.071169   7.631509   4.579446   5.941653
    44  H    6.677709  10.136479  10.635073   8.933834  10.494438
    45  H    8.264807  11.984821  12.366395  11.173589  12.694672
    46  H    7.437221  11.062023  11.436341  10.764684  12.201666
    47  H    7.568283  10.331132  11.065825   9.937407  11.450782
    48  H   11.685011  14.438457  15.314888  12.914287  14.662791
    49  H    9.627008  11.707681  12.713684  11.005987  12.598808
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.686625   0.000000
    43  H    5.898058   5.722881   0.000000
    44  H    9.589532   4.505496   5.626971   0.000000
    45  H   11.672118   5.786793   7.946527   2.365014   0.000000
    46  H   10.987601   4.672916   8.170259   2.971327   1.834458
    47  H   10.048253   4.517699   8.231596   3.864579   3.760573
    48  H   13.577788   8.918346  10.260096   5.514008   4.718056
    49  H   11.148844   6.654163   9.748129   5.727591   5.545359
                   46         47         48         49
    46  H    0.000000
    47  H    2.548809   0.000000
    48  H    5.433628   5.008991   0.000000
    49  H    4.767389   2.509812   4.343211   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.278430    1.737245   -0.678165
      2          9           0        7.274215   -1.517408    2.646365
      3          8           0       -5.240384   -1.899337   -0.879241
      4          8           0       -4.024605    2.236755    0.686561
      5          8           0       -1.402793    3.006855    0.645106
      6          8           0        1.034357    2.386840   -0.079452
      7          8           0        1.881609   -1.492137   -1.586567
      8          7           0       -4.549387    0.035004    0.378887
      9          7           0       -1.939531   -0.380409   -0.724126
     10          7           0        2.783831    0.607604   -1.416423
     11          6           0       -4.195166   -1.282249   -0.113400
     12          6           0       -5.874538    0.210101    0.963758
     13          6           0       -6.951843   -0.533627    0.158553
     14          6           0       -3.006651   -1.271257   -1.116424
     15          6           0       -6.495635   -1.931913   -0.205313
     16          6           0       -3.661535    1.094953    0.324056
     17          6           0       -2.256078    0.852991   -0.121362
     18          6           0       -5.933070   -0.218675    2.431615
     19          6           0       -0.652971   -0.655421   -1.079113
     20          6           0       -1.257865    1.784026    0.083525
     21          6           0        0.397819    0.219540   -0.880340
     22          6           0        0.170680    1.523698   -0.290104
     23          6           0        1.735520   -0.278322   -1.294633
     24          6           0        4.110246    0.158614   -1.742377
     25          6           0        4.947875   -0.257700   -0.565105
     26          6           0        6.004400    0.546832   -0.092353
     27          6           0        4.693132   -1.479210    0.065289
     28          6           0        6.797237    0.127770    0.990616
     29          6           0        5.461744   -1.911813    1.138748
     30          6           0        6.518235   -1.104170    1.601757
     31          1           0       -3.967110   -1.948558    0.774334
     32          1           0       -6.113676    1.318553    0.922114
     33          1           0       -7.174091    0.040563   -0.778394
     34          1           0       -7.890767   -0.585380    0.765375
     35          1           0       -2.613771   -2.324320   -1.185843
     36          1           0       -3.398678   -0.966641   -2.130822
     37          1           0       -6.411652   -2.579852    0.707790
     38          1           0       -7.184290   -2.410890   -0.951845
     39          1           0       -5.176671    0.338010    3.035275
     40          1           0       -6.948102    0.013994    2.834161
     41          1           0       -5.745326   -1.313174    2.541822
     42          1           0       -0.463003   -1.649088   -1.544152
     43          1           0       -2.333896    3.195080    0.861084
     44          1           0        2.698764    1.516715   -1.014609
     45          1           0        4.626407    1.003447   -2.285058
     46          1           0        4.027942   -0.723307   -2.444425
     47          1           0        3.858383   -2.101211   -0.306890
     48          1           0        7.620645    0.758936    1.352910
     49          1           0        5.256001   -2.873625    1.629394
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3636130      0.0547580      0.0530008
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.0914164754 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330550424983     A.U. after   10 cycles
             Convg  =    0.8097D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9          -0.000000247    0.000000348   -0.000002142
      2        9           0.000003490   -0.000000303    0.000002601
      3        8           0.000000249    0.000003823    0.000003925
      4        8           0.000000946   -0.000000611    0.000000693
      5        8           0.000004491    0.000004961   -0.000001081
      6        8           0.000001090    0.000003792    0.000001920
      7        8          -0.000000543    0.000001901    0.000003841
      8        7          -0.000010383   -0.000003756    0.000000602
      9        7          -0.000001623    0.000001901   -0.000002720
     10        7           0.000009018   -0.000000730   -0.000019785
     11        6          -0.000000092    0.000008926   -0.000004067
     12        6          -0.000004781    0.000001879   -0.000000554
     13        6          -0.000000683    0.000000067    0.000002057
     14        6           0.000008603   -0.000003245    0.000002539
     15        6          -0.000001115   -0.000001075   -0.000003455
     16        6           0.000004558   -0.000010036   -0.000003612
     17        6           0.000003516    0.000004244   -0.000001982
     18        6           0.000000893   -0.000003436    0.000007250
     19        6           0.000001746    0.000001285   -0.000003226
     20        6           0.000004575   -0.000006505    0.000002039
     21        6          -0.000007919    0.000002513   -0.000000723
     22        6          -0.000007631   -0.000011942   -0.000002784
     23        6           0.000001604    0.000002220    0.000008325
     24        6           0.000001695    0.000000202    0.000006182
     25        6           0.000001958   -0.000006796   -0.000005132
     26        6          -0.000000244    0.000001578    0.000000256
     27        6          -0.000002215   -0.000000335   -0.000001317
     28        6           0.000000343   -0.000002724   -0.000004261
     29        6           0.000003247   -0.000000778    0.000003352
     30        6          -0.000004403    0.000002502    0.000002887
     31        1           0.000001750    0.000000663    0.000003167
     32        1           0.000002682   -0.000001426   -0.000001442
     33        1          -0.000001591    0.000000804   -0.000002089
     34        1          -0.000001446    0.000000070   -0.000000930
     35        1           0.000000277    0.000000442   -0.000000822
     36        1           0.000000490    0.000000316   -0.000002186
     37        1          -0.000000696    0.000001182    0.000001546
     38        1          -0.000001619    0.000001656   -0.000000252
     39        1          -0.000000166   -0.000000095   -0.000000063
     40        1          -0.000000099   -0.000000527    0.000000614
     41        1          -0.000000455   -0.000000185    0.000000494
     42        1          -0.000002686    0.000000271    0.000001501
     43        1          -0.000001286    0.000003457    0.000001472
     44        1          -0.000002248   -0.000004739    0.000007635
     45        1          -0.000002817    0.000001148    0.000001484
     46        1           0.000001961    0.000002358   -0.000000619
     47        1          -0.000002088    0.000003735   -0.000001283
     48        1           0.000000782    0.000000254    0.000000798
     49        1          -0.000000887    0.000000747   -0.000000653
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019785 RMS     0.000003752

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000013278 RMS     0.000002321
 Search for a local minimum.
 Step number  30 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30
 DE= -1.36D-08 DEPred=-1.02D-08 R= 1.34D+00
 Trust test= 1.34D+00 RLast= 1.86D-03 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00090   0.00152   0.00240   0.00323   0.00426
     Eigenvalues ---    0.00601   0.00867   0.00946   0.01092   0.01148
     Eigenvalues ---    0.01281   0.01430   0.01577   0.01609   0.01624
     Eigenvalues ---    0.01716   0.01870   0.01954   0.02057   0.02081
     Eigenvalues ---    0.02153   0.02155   0.02156   0.02158   0.02177
     Eigenvalues ---    0.02210   0.02260   0.02397   0.02453   0.03097
     Eigenvalues ---    0.03447   0.03855   0.04089   0.04431   0.04485
     Eigenvalues ---    0.04819   0.04833   0.05016   0.05279   0.05343
     Eigenvalues ---    0.05497   0.05622   0.05760   0.05814   0.06023
     Eigenvalues ---    0.06040   0.06290   0.06373   0.06741   0.07988
     Eigenvalues ---    0.08157   0.08808   0.09558   0.10331   0.10510
     Eigenvalues ---    0.11673   0.12144   0.13627   0.15041   0.15158
     Eigenvalues ---    0.15476   0.15666   0.15919   0.15982   0.16002
     Eigenvalues ---    0.16022   0.16105   0.16118   0.17367   0.17975
     Eigenvalues ---    0.19819   0.20826   0.21529   0.22361   0.22613
     Eigenvalues ---    0.23489   0.23589   0.23797   0.24166   0.24532
     Eigenvalues ---    0.24747   0.24908   0.25035   0.25052   0.25122
     Eigenvalues ---    0.25156   0.25333   0.25675   0.27694   0.28223
     Eigenvalues ---    0.29255   0.30021   0.30558   0.31967   0.32574
     Eigenvalues ---    0.33064   0.33533   0.33633   0.33871   0.33919
     Eigenvalues ---    0.33939   0.33975   0.34130   0.34156   0.34222
     Eigenvalues ---    0.34238   0.34258   0.34287   0.34660   0.35059
     Eigenvalues ---    0.35295   0.35336   0.35573   0.35654   0.36950
     Eigenvalues ---    0.38558   0.39073   0.39445   0.40433   0.42937
     Eigenvalues ---    0.43191   0.43397   0.44218   0.44841   0.46329
     Eigenvalues ---    0.46655   0.47164   0.49894   0.50487   0.52227
     Eigenvalues ---    0.53407   0.56846   0.57418   0.59338   0.68443
     Eigenvalues ---    0.70744   0.71028   0.80276   0.91823   0.93970
     Eigenvalues ---    1.005321000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.95280     -0.90029     -0.12588      0.07683     -0.00346
 Iteration  1 RMS(Cart)=  0.00097361 RMS(Int)=  0.00000018
 Iteration  2 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56011   0.00000   0.00000   0.00000   0.00000   2.56011
    R2        2.55880   0.00000   0.00000   0.00000   0.00000   2.55880
    R3        2.71213   0.00000   0.00000   0.00001   0.00001   2.71213
    R4        2.69304   0.00000   0.00001   0.00001   0.00002   2.69305
    R5        2.36551   0.00000   0.00000   0.00000   0.00000   2.36551
    R6        3.68731   0.00000  -0.00006   0.00003  -0.00002   3.68729
    R7        2.55755   0.00001  -0.00001   0.00001   0.00000   2.55755
    R8        1.84093   0.00000   0.00001   0.00000   0.00001   1.84095
    R9        2.34153   0.00000   0.00001   0.00000   0.00001   2.34153
   R10        3.96477   0.00000  -0.00016  -0.00005  -0.00021   3.96456
   R11        2.37528   0.00000   0.00001   0.00001   0.00002   2.37530
   R12        2.74041  -0.00001   0.00001  -0.00001   0.00000   2.74041
   R13        2.75716  -0.00001  -0.00001   0.00000  -0.00001   2.75715
   R14        2.61492  -0.00001  -0.00001   0.00000  -0.00001   2.61491
   R15        2.72950   0.00000   0.00000   0.00000   0.00000   2.72950
   R16        2.66230   0.00000   0.00001  -0.00001   0.00000   2.66230
   R17        2.57508   0.00000  -0.00001  -0.00001  -0.00002   2.57507
   R18        2.60389  -0.00001  -0.00002  -0.00003  -0.00006   2.60383
   R19        2.71701   0.00000   0.00000  -0.00002  -0.00002   2.71699
   R20        1.88516   0.00000   0.00001  -0.00002   0.00000   1.88516
   R21        2.93896  -0.00001   0.00001   0.00000   0.00001   2.93898
   R22        2.14136   0.00000  -0.00001   0.00000  -0.00001   2.14135
   R23        2.90433  -0.00001   0.00002   0.00000   0.00002   2.90435
   R24        2.89189  -0.00001   0.00001  -0.00001   0.00000   2.89188
   R25        2.14431   0.00000   0.00000   0.00000   0.00000   2.14430
   R26        2.86325   0.00000   0.00000   0.00000   0.00000   2.86325
   R27        2.11865   0.00000   0.00000   0.00000   0.00000   2.11865
   R28        2.11488   0.00000   0.00000   0.00000   0.00000   2.11488
   R29        2.12803   0.00000   0.00000   0.00000   0.00000   2.12803
   R30        2.13420   0.00000   0.00000   0.00000   0.00000   2.13420
   R31        2.12175   0.00000   0.00000   0.00000   0.00000   2.12175
   R32        2.12203   0.00000   0.00000   0.00000   0.00000   2.12203
   R33        2.82339  -0.00001   0.00000  -0.00001  -0.00001   2.82338
   R34        2.60839   0.00000   0.00001  -0.00001   0.00000   2.60839
   R35        2.10977   0.00000   0.00000   0.00000   0.00000   2.10977
   R36        2.10979   0.00000   0.00000   0.00000   0.00000   2.10979
   R37        2.10882   0.00000   0.00000   0.00000   0.00000   2.10882
   R38        2.61112   0.00000   0.00002   0.00001   0.00002   2.61115
   R39        2.10408   0.00000   0.00001   0.00000   0.00001   2.10408
   R40        2.83340   0.00001   0.00000   0.00001   0.00001   2.83341
   R41        2.73899  -0.00001   0.00000  -0.00002  -0.00001   2.73898
   R42        2.80861  -0.00001   0.00000   0.00000   0.00000   2.80861
   R43        2.84145   0.00000  -0.00001   0.00002   0.00001   2.84147
   R44        2.13352   0.00000   0.00000   0.00000   0.00000   2.13352
   R45        2.13583   0.00000  -0.00001   0.00000   0.00000   2.13583
   R46        2.66378   0.00000  -0.00003   0.00001  -0.00002   2.66376
   R47        2.64182   0.00000   0.00001   0.00001   0.00002   2.64184
   R48        2.65708   0.00000   0.00001   0.00001   0.00002   2.65710
   R49        2.62544   0.00000  -0.00001   0.00000  -0.00001   2.62543
   R50        2.08916   0.00000   0.00001   0.00000   0.00000   2.08916
   R51        2.65169  -0.00001  -0.00001  -0.00001  -0.00002   2.65167
   R52        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
   R53        2.66099   0.00000   0.00001   0.00000   0.00002   2.66100
   R54        2.07710   0.00000   0.00000   0.00000   0.00000   2.07711
    A1        1.98118   0.00000  -0.00001   0.00000   0.00000   1.98118
    A2        1.94864   0.00001  -0.00002   0.00002   0.00000   1.94864
    A3        2.05663   0.00000   0.00001   0.00000   0.00000   2.05663
    A4        2.12423   0.00000   0.00000   0.00000   0.00000   2.12423
    A5        2.10216   0.00000   0.00000   0.00000   0.00000   2.10216
    A6        2.08308   0.00000  -0.00001  -0.00001  -0.00002   2.08305
    A7        2.09706   0.00000   0.00003   0.00000   0.00003   2.09709
    A8        2.09472   0.00000   0.00000   0.00000   0.00000   2.09472
    A9        2.11896   0.00000   0.00003   0.00002   0.00005   2.11902
   A10        2.07767   0.00000   0.00004   0.00008   0.00011   2.07778
   A11        2.04268   0.00000   0.00001   0.00003   0.00004   2.04272
   A12        1.97558   0.00000   0.00000  -0.00001  -0.00001   1.97557
   A13        1.78794   0.00000   0.00000   0.00000   0.00000   1.78795
   A14        1.88787   0.00000   0.00001   0.00001   0.00002   1.88789
   A15        1.98142   0.00000   0.00000   0.00000  -0.00001   1.98141
   A16        1.89371   0.00000  -0.00001   0.00000  -0.00001   1.89370
   A17        1.93436   0.00000   0.00001   0.00000   0.00001   1.93437
   A18        1.94824   0.00000   0.00000   0.00001   0.00001   1.94825
   A19        1.96667   0.00000   0.00001  -0.00001   0.00000   1.96667
   A20        1.86913   0.00000  -0.00001   0.00001   0.00000   1.86913
   A21        1.91785   0.00000   0.00000  -0.00001  -0.00001   1.91785
   A22        1.88153   0.00000   0.00000  -0.00001  -0.00001   1.88153
   A23        1.87637   0.00000   0.00000   0.00000   0.00000   1.87637
   A24        1.94051   0.00000  -0.00001  -0.00001  -0.00001   1.94049
   A25        1.90600   0.00000   0.00000   0.00000   0.00000   1.90599
   A26        1.90327   0.00000   0.00000   0.00000   0.00000   1.90327
   A27        1.90883   0.00000   0.00000   0.00000   0.00000   1.90883
   A28        1.91787   0.00000   0.00001   0.00000   0.00001   1.91788
   A29        1.88652   0.00000   0.00001   0.00001   0.00001   1.88654
   A30        1.97555   0.00000   0.00000  -0.00001  -0.00001   1.97554
   A31        1.91319   0.00000   0.00001   0.00000   0.00001   1.91320
   A32        1.91139   0.00000  -0.00001   0.00000  -0.00001   1.91139
   A33        1.87524   0.00000   0.00000   0.00000   0.00001   1.87525
   A34        1.89222   0.00000  -0.00001   0.00000  -0.00001   1.89221
   A35        1.89438   0.00000   0.00000   0.00001   0.00001   1.89439
   A36        1.93658   0.00000  -0.00002  -0.00001  -0.00003   1.93655
   A37        1.90911   0.00000   0.00000   0.00000   0.00001   1.90911
   A38        1.80857   0.00000   0.00000   0.00001   0.00001   1.80858
   A39        1.93884   0.00000   0.00001  -0.00001   0.00000   1.93884
   A40        1.94834   0.00000   0.00001   0.00000   0.00001   1.94835
   A41        1.91811   0.00000   0.00000   0.00000   0.00000   1.91812
   A42        2.09569   0.00000   0.00001   0.00001   0.00001   2.09571
   A43        2.10238   0.00000  -0.00001   0.00000  -0.00001   2.10237
   A44        2.08441   0.00000   0.00000   0.00000  -0.00001   2.08441
   A45        2.07224   0.00000   0.00000   0.00000   0.00000   2.07224
   A46        2.08465   0.00000   0.00000   0.00000   0.00000   2.08465
   A47        2.12563   0.00000   0.00000   0.00001   0.00000   2.12564
   A48        1.93158   0.00000   0.00002   0.00000   0.00001   1.93160
   A49        1.89887   0.00000   0.00000   0.00000   0.00000   1.89887
   A50        1.94238   0.00000   0.00000   0.00000   0.00000   1.94239
   A51        1.89346   0.00000  -0.00001   0.00000   0.00000   1.89346
   A52        1.89828   0.00000  -0.00001   0.00000  -0.00001   1.89827
   A53        1.89837   0.00000   0.00000   0.00000   0.00000   1.89837
   A54        2.15643   0.00000   0.00000   0.00001   0.00001   2.15644
   A55        2.03756   0.00000   0.00001   0.00000   0.00002   2.03758
   A56        2.08915   0.00000  -0.00001  -0.00001  -0.00003   2.08912
   A57        2.20631   0.00000  -0.00001   0.00000  -0.00001   2.20630
   A58        1.94153   0.00000   0.00001   0.00000   0.00001   1.94154
   A59        2.13521   0.00000   0.00000   0.00000   0.00000   2.13521
   A60        2.10502   0.00000   0.00000  -0.00001  -0.00001   2.10501
   A61        2.01778   0.00000  -0.00002  -0.00001  -0.00003   2.01775
   A62        2.16032   0.00000   0.00002   0.00003   0.00005   2.16037
   A63        2.09531   0.00000  -0.00002  -0.00002  -0.00003   2.09528
   A64        2.19788   0.00000   0.00002   0.00001   0.00003   2.19791
   A65        1.98997   0.00000   0.00000   0.00000   0.00000   1.98998
   A66        2.10823   0.00000  -0.00001  -0.00002  -0.00003   2.10820
   A67        2.08614   0.00000  -0.00001   0.00000   0.00000   2.08613
   A68        2.08750   0.00000   0.00002   0.00002   0.00004   2.08754
   A69        2.00742   0.00000   0.00000  -0.00003  -0.00003   2.00739
   A70        1.87241   0.00000   0.00001   0.00000   0.00001   1.87242
   A71        1.89369   0.00000   0.00000   0.00001   0.00001   1.89370
   A72        1.90587   0.00000  -0.00001   0.00001   0.00000   1.90587
   A73        1.88689   0.00000   0.00000   0.00000   0.00000   1.88689
   A74        1.89507   0.00000   0.00001   0.00000   0.00001   1.89508
   A75        2.12010   0.00000   0.00000   0.00001   0.00001   2.12011
   A76        2.08687   0.00000  -0.00001   0.00000  -0.00001   2.08686
   A77        2.07606   0.00000   0.00001  -0.00001   0.00000   2.07606
   A78        2.10377   0.00000   0.00000   0.00001   0.00001   2.10378
   A79        2.07245   0.00000   0.00000  -0.00001  -0.00001   2.07244
   A80        2.10695   0.00000   0.00000   0.00000   0.00001   2.10696
   A81        2.11726   0.00000  -0.00001   0.00000  -0.00001   2.11725
   A82        2.06847   0.00000  -0.00002   0.00000  -0.00002   2.06844
   A83        2.09745   0.00000   0.00003   0.00000   0.00003   2.09748
   A84        2.07715   0.00000  -0.00001   0.00000   0.00000   2.07715
   A85        2.10046   0.00000  -0.00001  -0.00001  -0.00001   2.10045
   A86        2.10556   0.00000   0.00001   0.00000   0.00002   2.10558
   A87        2.08350   0.00000   0.00000   0.00000   0.00000   2.08351
   A88        2.11042   0.00000   0.00001   0.00001   0.00002   2.11044
   A89        2.08926   0.00000  -0.00001  -0.00001  -0.00002   2.08924
   A90        2.08624   0.00000   0.00001   0.00000   0.00001   2.08625
   A91        2.09152   0.00000  -0.00001  -0.00001  -0.00002   2.09151
   A92        2.10542   0.00000   0.00000   0.00000   0.00000   2.10542
    D1       -0.91789   0.00000  -0.00001  -0.00001  -0.00002  -0.91791
    D2       -3.05823   0.00000   0.00000  -0.00001  -0.00001  -3.05823
    D3        1.18105   0.00000  -0.00001  -0.00002  -0.00003   1.18102
    D4        1.01972   0.00000   0.00004   0.00002   0.00006   1.01977
    D5       -1.12531   0.00000   0.00004   0.00003   0.00007  -1.12524
    D6        3.11297   0.00000   0.00004   0.00002   0.00006   3.11303
    D7       -0.05283   0.00000   0.00004  -0.00009  -0.00005  -0.05287
    D8        3.10599   0.00000   0.00006  -0.00008  -0.00002   3.10597
    D9        0.77653   0.00000  -0.00002   0.00000  -0.00002   0.77650
   D10        2.80533   0.00000  -0.00003   0.00000  -0.00003   2.80531
   D11       -1.31908   0.00000  -0.00003   0.00000  -0.00003  -1.31911
   D12       -2.38473   0.00000   0.00006   0.00005   0.00011  -2.38463
   D13       -0.35592   0.00000   0.00005   0.00005   0.00010  -0.35582
   D14        1.80284   0.00000   0.00005   0.00005   0.00010   1.80294
   D15       -0.71950   0.00000   0.00002   0.00000   0.00002  -0.71948
   D16        1.44840   0.00000   0.00003  -0.00001   0.00002   1.44842
   D17       -2.77509   0.00000   0.00003  -0.00001   0.00002  -2.77507
   D18        2.44150   0.00000  -0.00006  -0.00005  -0.00011   2.44139
   D19       -1.67378   0.00000  -0.00005  -0.00006  -0.00011  -1.67389
   D20        0.38591   0.00000  -0.00005  -0.00005  -0.00011   0.38580
   D21        3.06989   0.00000  -0.00007  -0.00007  -0.00014   3.06975
   D22       -0.11177   0.00000  -0.00011  -0.00007  -0.00017  -0.11194
   D23       -0.09188   0.00000   0.00001  -0.00002  -0.00001  -0.09189
   D24        3.00965   0.00000  -0.00003  -0.00002  -0.00004   3.00961
   D25       -0.65687   0.00000  -0.00002  -0.00005  -0.00007  -0.65694
   D26       -2.75001   0.00000  -0.00003  -0.00005  -0.00008  -2.75009
   D27        1.45664   0.00000  -0.00004  -0.00005  -0.00009   1.45655
   D28        2.62295   0.00000  -0.00013   0.00000  -0.00013   2.62282
   D29        0.52981   0.00000  -0.00014   0.00001  -0.00014   0.52968
   D30       -1.54672   0.00000  -0.00015   0.00000  -0.00015  -1.54687
   D31        0.19556   0.00000  -0.00003   0.00003   0.00000   0.19556
   D32       -2.98428   0.00000  -0.00004   0.00004   0.00000  -2.98428
   D33       -3.08407   0.00000   0.00008  -0.00002   0.00006  -3.08401
   D34        0.01928   0.00000   0.00007  -0.00001   0.00006   0.01933
   D35        3.00443   0.00000   0.00006  -0.00002   0.00004   3.00447
   D36       -0.14711   0.00000   0.00008   0.00000   0.00009  -0.14702
   D37        0.00199   0.00000  -0.00005   0.00004  -0.00001   0.00197
   D38        3.13364   0.00000  -0.00002   0.00006   0.00003   3.13367
   D39       -0.11617   0.00000   0.00007   0.00019   0.00026  -0.11590
   D40        3.08082   0.00000   0.00001   0.00010   0.00011   3.08093
   D41       -2.93461   0.00000  -0.00020  -0.00026  -0.00047  -2.93508
   D42        0.26238   0.00000  -0.00026  -0.00036  -0.00062   0.26176
   D43       -1.51417   0.00000   0.00015  -0.00017  -0.00002  -1.51419
   D44        2.64525   0.00000   0.00016  -0.00017  -0.00001   2.64524
   D45        0.60100   0.00000   0.00015  -0.00018  -0.00003   0.60097
   D46        1.31045   0.00000   0.00042   0.00028   0.00071   1.31116
   D47       -0.81332   0.00000   0.00044   0.00028   0.00072  -0.81260
   D48       -2.85757   0.00000   0.00043   0.00028   0.00070  -2.85687
   D49        2.86433   0.00000   0.00001   0.00000   0.00002   2.86435
   D50       -1.30416   0.00000   0.00003   0.00000   0.00003  -1.30413
   D51        0.74003   0.00000   0.00003   0.00001   0.00004   0.74006
   D52        0.72796   0.00000   0.00002   0.00001   0.00003   0.72799
   D53        2.84265   0.00000   0.00003   0.00000   0.00004   2.84269
   D54       -1.39635   0.00000   0.00003   0.00001   0.00005  -1.39630
   D55       -1.40848   0.00000   0.00003   0.00002   0.00004  -1.40844
   D56        0.70622   0.00000   0.00004   0.00001   0.00005   0.70627
   D57        2.75040   0.00000   0.00004   0.00002   0.00006   2.75046
   D58        0.78419   0.00000   0.00002   0.00001   0.00002   0.78421
   D59       -1.32368   0.00000   0.00003   0.00001   0.00003  -1.32365
   D60        2.90153   0.00000   0.00002   0.00000   0.00002   2.90155
   D61       -1.41089   0.00000   0.00001   0.00001   0.00002  -1.41087
   D62        2.76443   0.00000   0.00002   0.00001   0.00003   2.76446
   D63        0.70645   0.00000   0.00001   0.00001   0.00002   0.70647
   D64        2.83231   0.00000   0.00000   0.00002   0.00002   2.83233
   D65        0.72444   0.00000   0.00001   0.00002   0.00004   0.72448
   D66       -1.33353   0.00000   0.00001   0.00002   0.00003  -1.33351
   D67        0.98831   0.00000  -0.00013   0.00004  -0.00009   0.98822
   D68        3.06711   0.00000  -0.00013   0.00004  -0.00009   3.06702
   D69       -1.12467   0.00000  -0.00013   0.00005  -0.00008  -1.12475
   D70       -3.11033   0.00000  -0.00012   0.00004  -0.00008  -3.11041
   D71       -1.03153   0.00000  -0.00012   0.00005  -0.00008  -1.03161
   D72        1.05987   0.00000  -0.00012   0.00005  -0.00008   1.05979
   D73       -1.06712   0.00000  -0.00012   0.00003  -0.00009  -1.06721
   D74        1.01168   0.00000  -0.00012   0.00003  -0.00009   1.01159
   D75        3.10308   0.00000  -0.00012   0.00004  -0.00009   3.10300
   D76       -0.94509   0.00000  -0.00004  -0.00001  -0.00004  -0.94514
   D77        1.18267   0.00000  -0.00004  -0.00001  -0.00006   1.18261
   D78       -2.95290   0.00000  -0.00003  -0.00002  -0.00005  -2.95294
   D79        1.16110   0.00000  -0.00005  -0.00001  -0.00006   1.16104
   D80       -2.99432   0.00000  -0.00005  -0.00002  -0.00007  -2.99439
   D81       -0.84670   0.00000  -0.00004  -0.00002  -0.00006  -0.84676
   D82       -3.05387   0.00000  -0.00004   0.00000  -0.00004  -3.05391
   D83       -0.92611   0.00000  -0.00004  -0.00001  -0.00005  -0.92616
   D84        1.22151   0.00000  -0.00003  -0.00001  -0.00004   1.22147
   D85       -2.96383   0.00000   0.00006   0.00003   0.00009  -2.96374
   D86        0.21694   0.00000   0.00008   0.00002   0.00009   0.21704
   D87        0.21798   0.00000   0.00010   0.00003   0.00012   0.21810
   D88       -2.88443   0.00000   0.00011   0.00001   0.00012  -2.88431
   D89        3.14005   0.00000   0.00002  -0.00002   0.00001   3.14005
   D90       -0.02055   0.00000   0.00001  -0.00003  -0.00002  -0.02057
   D91       -0.04100   0.00000   0.00001   0.00000   0.00000  -0.04100
   D92        3.08159   0.00000  -0.00001  -0.00002  -0.00002   3.08157
   D93       -0.02204   0.00000  -0.00005  -0.00002  -0.00007  -0.02211
   D94        3.10863   0.00000   0.00000   0.00003   0.00003   3.10866
   D95        3.12978   0.00000  -0.00007  -0.00005  -0.00012   3.12966
   D96       -0.02274   0.00000  -0.00003   0.00000  -0.00002  -0.02277
   D97       -0.00855   0.00000  -0.00011   0.00001  -0.00010  -0.00865
   D98        3.12665   0.00000  -0.00011   0.00003  -0.00008   3.12657
   D99       -3.13374   0.00000  -0.00010   0.00002  -0.00008  -3.13381
   D100       0.00147   0.00000  -0.00009   0.00004  -0.00006   0.00141
   D101      -3.12909   0.00000   0.00012   0.00000   0.00012  -3.12897
   D102       0.01933   0.00000   0.00011  -0.00001   0.00010   0.01943
   D103       0.02436   0.00000   0.00007  -0.00005   0.00002   0.02437
   D104      -3.11041   0.00000   0.00006  -0.00007   0.00000  -3.11041
   D105      -0.19641   0.00000   0.00045   0.00042   0.00088  -0.19553
   D106       2.89050   0.00000   0.00051   0.00051   0.00102   2.89152
   D107       2.93387   0.00000   0.00050   0.00047   0.00098   2.93485
   D108      -0.26241   0.00000   0.00056   0.00057   0.00112  -0.26129
   D109      -1.85460   0.00000   0.00023  -0.00009   0.00014  -1.85446
   D110       1.30615   0.00000   0.00025  -0.00012   0.00013   1.30628
   D111       0.25094   0.00000   0.00023  -0.00010   0.00013   0.25107
   D112      -2.87150   0.00000   0.00025  -0.00013   0.00012  -2.87138
   D113       2.30972   0.00000   0.00023  -0.00009   0.00014   2.30987
   D114      -0.81271   0.00000   0.00025  -0.00011   0.00013  -0.81258
   D115       0.02055   0.00000  -0.00002   0.00004   0.00002   0.02057
   D116      -3.11591   0.00000   0.00003  -0.00003   0.00001  -3.11590
   D117      -3.14009   0.00000  -0.00003   0.00007   0.00003  -3.14006
   D118       0.00664   0.00000   0.00002   0.00000   0.00002   0.00666
   D119       3.11875   0.00000  -0.00005   0.00001  -0.00003   3.11872
   D120      -0.02595   0.00000  -0.00007   0.00000  -0.00007  -0.02602
   D121      -0.00417   0.00000  -0.00003  -0.00001  -0.00004  -0.00421
   D122       3.13432   0.00000  -0.00005  -0.00003  -0.00008   3.13424
   D123       3.14140   0.00000   0.00004  -0.00004   0.00000   3.14140
   D124       0.00291   0.00000   0.00004  -0.00002   0.00001   0.00293
   D125      -0.00524   0.00000  -0.00001   0.00002   0.00001  -0.00523
   D126       3.13946   0.00000  -0.00001   0.00004   0.00003   3.13948
   D127       0.00035   0.00000   0.00003   0.00000   0.00003   0.00038
   D128      -3.14118   0.00000   0.00007  -0.00003   0.00004  -3.14114
   D129      -3.13809   0.00000   0.00006   0.00002   0.00007  -3.13802
   D130       0.00357   0.00000   0.00009  -0.00001   0.00008   0.00365
   D131      -3.14043   0.00000  -0.00005   0.00006   0.00001  -3.14042
   D132       0.00133   0.00000   0.00001  -0.00003  -0.00002   0.00131
   D133      -0.00195   0.00000  -0.00004   0.00004   0.00000  -0.00195
   D134       3.13981   0.00000   0.00002  -0.00005  -0.00003   3.13977
   D135      -3.14032   0.00000   0.00004  -0.00007  -0.00003  -3.14035
   D136       0.00110   0.00000  -0.00002   0.00002   0.00000   0.00110
   D137       0.00121   0.00000   0.00000  -0.00004  -0.00004   0.00117
   D138      -3.14056   0.00000  -0.00006   0.00005  -0.00001  -3.14056
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003929     0.001800     NO 
 RMS     Displacement     0.000974     0.001200     YES
 Predicted change in Energy=-1.073099D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.174770    1.284082    1.569817
      2          9           0       -7.273375   -0.101594   -2.847175
      3          8           0        5.294453   -2.093983   -0.158376
      4          8           0        4.108479    2.306573    0.356561
      5          8           0        1.498802    2.984537    0.802203
      6          8           0       -0.933329    2.113043    1.219641
      7          8           0       -1.807067   -2.023541    0.816348
      8          7           0        4.607918    0.203886   -0.383076
      9          7           0        2.012803   -0.656986    0.468288
     10          7           0       -2.683555   -0.072089    1.638115
     11          6           0        4.244306   -1.191587   -0.536094
     12          6           0        5.924642    0.620384   -0.853726
     13          6           0        7.005808   -0.412843   -0.499286
     14          6           0        3.074308   -1.633249    0.388463
     15          6           0        6.536791   -1.821586   -0.801270
     16          6           0        3.736091    1.126460    0.167871
     17          6           0        2.335625    0.714248    0.485701
     18          6           0        5.950795    0.906355   -2.356861
     19          6           0        0.729111   -1.057970    0.687851
     20          6           0        1.346953    1.640733    0.749115
     21          6           0       -0.312820   -0.183971    0.932321
     22          6           0       -0.078153    1.244930    0.995167
     23          6           0       -1.649652   -0.810222    1.104469
     24          6           0       -4.009963   -0.614749    1.753661
     25          6           0       -4.873821   -0.447481    0.534357
     26          6           0       -5.927403    0.488400    0.501615
     27          6           0       -4.646931   -1.250514   -0.587279
     28          6           0       -6.744860    0.610195   -0.635918
     29          6           0       -5.440193   -1.145223   -1.722995
     30          6           0       -6.493549   -0.210990   -1.745640
     31          1           0        3.991044   -1.379922   -1.624408
     32          1           0        6.179903    1.587423   -0.317759
     33          1           0        7.252816   -0.328922    0.591081
     34          1           0        7.932859   -0.186699   -1.084027
     35          1           0        2.668126   -2.600893   -0.019944
     36          1           0        3.488743   -1.825243    1.421352
     37          1           0        6.427340   -1.982587   -1.907043
     38          1           0        7.232038   -2.590745   -0.369994
     39          1           0        5.191430    1.679892   -2.624164
     40          1           0        6.961541    1.292533   -2.632054
     41          1           0        5.745963   -0.017294   -2.948673
     42          1           0        0.533691   -2.153601    0.654101
     43          1           0        2.428425    3.246482    0.674812
     44          1           0       -2.593166    0.919942    1.691731
     45          1           0       -4.504950   -0.106494    2.631916
     46          1           0       -3.927245   -1.719653    1.976757
     47          1           0       -3.814281   -1.977118   -0.556408
     48          1           0       -7.565795    1.340511   -0.654068
     49          1           0       -5.256327   -1.780160   -2.601173
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757819   0.000000
     3  O   12.080606  13.005751   0.000000
     4  O   10.404936  12.066888   4.586566   0.000000
     5  O    7.897119   9.989657   6.412569   2.732882   0.000000
     6  O    5.318130   7.851101   7.640894   5.118807   2.617062
     7  O    5.530363   6.855349   7.168447   7.345405   6.000818
     8  N   11.011221  12.137967   2.408739   2.284249   4.336301
     9  N    8.486310   9.875923   3.636880   3.631394   3.692748
    10  N    3.745991   6.417565   8.424016   7.309729   5.247268
    11  C   10.914254  11.797718   1.435200   3.612811   5.173862
    12  C   12.357582  13.367227   2.872009   2.757985   5.283880
    13  C   13.449475  14.474271   2.423053   4.064752   6.600241
    14  C    9.769947  10.949423   2.332456   4.073417   4.896667
    15  C   13.298535  14.066442   1.425103   4.927369   7.145018
    16  C   10.010768  11.480721   3.592517   1.251776   2.976624
    17  C    8.598072  10.203262   4.129850   2.386458   2.440217
    18  C   12.751110  13.271588   3.777055   3.566146   5.841128
    19  C    7.343477   8.800616   4.757286   4.780170   4.116718
    20  C    7.574765   9.501529   5.509483   2.867659   1.353398
    21  C    6.076516   7.920903   6.023228   5.107072   3.652170
    22  C    6.123765   8.267281   6.429922   4.366095   2.355898
    23  C    5.007929   6.909696   7.173801   6.590133   4.940074
    24  C    2.885437   5.663998   9.613333   8.740429   6.648806
    25  C    2.400616   4.160799  10.323984   9.396709   7.242984
    26  C    1.354752   3.657065  11.534052  10.200281   7.840254
    27  C    3.662176   3.650391   9.986316   9.497415   7.591861
    28  C    2.375793   2.382357  12.348509  11.029853   8.698486
    29  C    4.157371   2.390292  10.889482  10.364197   8.460568
    30  C    3.650906   1.354058  12.042511  11.097764   8.976668
    31  H   10.983795  11.402474   2.087584   4.186678   5.581058
    32  H   12.501716  13.792802   3.789746   2.294053   5.011881
    33  H   13.559490  14.929283   2.740859   4.109463   6.643211
    34  H   14.430221  15.308347   3.384634   4.787231   7.416987
    35  H    9.788625  10.633587   2.678379   5.128313   5.765438
    36  H   10.152509  11.705318   2.414197   4.311584   5.241870
    37  H   13.474898  13.861154   2.086548   5.375678   7.503521
    38  H   14.089701  14.924453   2.011415   5.853907   8.082562
    39  H   12.121743  12.593442   4.509197   3.232682   5.203614
    40  H   13.791971  14.304639   4.512955   4.254416   6.670721
    41  H   12.814610  13.020007   3.507458   4.359620   6.412367
    42  H    7.593395   8.798860   4.829962   5.723704   5.230089
    43  H    8.869443  10.850756   6.117915   1.951229   0.974188
    44  H    3.602131   6.599209   8.644141   6.972623   4.668835
    45  H    2.418689   6.138781  10.380951   9.229913   6.996239
    46  H    3.773512   6.089747   9.473047   9.132819   7.276741
    47  H    4.552820   4.553080   9.118175   9.052825   7.395451
    48  H    2.623699   2.641002  13.320189  11.757692   9.326868
    49  H    5.256451   2.635638  10.834422  10.637160   8.939636
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.247045   0.000000
     8  N    6.076101   6.895802   0.000000
     9  N    4.113062   4.071858   2.863660   0.000000
    10  N    2.830762   2.291658   7.571457   4.875077   0.000000
    11  C    6.388355   6.256226   1.450164   2.504833   7.346817
    12  C    7.318378   8.340193   1.459022   4.322254   8.988318
    13  C    8.506744   9.054944   2.478656   5.091749   9.928159
    14  C    5.548578   4.915611   2.514419   1.444388   6.095230
    15  C    8.681479   8.501615   2.828069   4.840924   9.696707
    16  C    4.887028   6.408559   1.383751   2.498129   6.694026
    17  C    3.630613   4.976617   2.485671   1.408830   5.209468
    18  C    7.851027   8.879075   2.488495   5.092473   9.563952
    19  C    3.619645   2.716807   4.217145   1.362666   3.677126
    20  C    2.375743   4.835211   3.739021   2.408678   4.468677
    21  C    2.396634   2.372814   5.108264   2.418179   2.476095
    22  C    1.239086   3.701895   4.994255   2.875236   2.989321
    23  C    3.011953   1.256955   6.511405   3.720455   1.377887
    24  C    4.146288   2.777769   8.916484   6.158544   1.437772
    25  C    4.749040   3.459547   9.548264   6.890127   2.481223
    26  C    5.300548   4.835916  10.576230   8.022462   3.482576
    27  C    5.326286   3.260762   9.370657   6.768940   3.193103
    28  C    6.282957   5.781647  11.362860   8.917492   4.704353
    29  C    6.291839   4.518773  10.226438   7.783781   4.477469
    30  C    6.716403   5.640234  11.192465   8.801046   5.097563
    31  H    6.673744   6.323735   2.104730   2.969082   7.543524
    32  H    7.296433   8.838379   2.095131   4.797912   9.227150
    33  H    8.565701   9.219759   2.868509   5.251708   9.994684
    34  H    9.444839  10.092154   3.420397   6.138234  10.960449
    35  H    6.060383   4.589125   3.429497   2.108695   6.146910
    36  H    5.924990   5.333944   2.936985   2.109871   6.420109
    37  H    8.984976   8.673177   3.226986   5.185322   9.961253
    38  H    9.556452   9.134251   3.833554   5.628726  10.425695
    39  H    7.243972   8.633163   2.746189   5.012776   9.124245
    40  H    8.822571   9.988809   3.432578   6.156521  10.635996
    41  H    8.156355   8.674600   2.815379   5.101110   9.596792
    42  H    4.547112   2.349976   4.820043   2.112381   3.956216
    43  H    3.589277   6.762586   3.889306   3.930961   6.170349
    44  H    2.097956   3.169912   7.528159   5.019807   0.997583
    45  H    4.435916   3.774908   9.603691   6.889516   2.075164
    46  H    4.922023   2.435991   9.061889   6.220041   2.091867
    47  H    5.308828   2.432185   8.701739   6.061984   3.118270
    48  H    6.935214   6.829489  12.229663   9.848818   5.575465
    49  H    6.960170   4.861695  10.303385   7.970154   5.244828
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491517   0.000000
    13  C    2.869441   1.536914   0.000000
    14  C    1.555239   3.840092   4.211197   0.000000
    15  C    2.392218   2.518073   1.515166   3.666024   0.000000
    16  C    2.475316   2.467698   3.674997   2.846509   4.180207
    17  C    2.884326   3.831960   4.904196   2.462895   5.073120
    18  C    3.260162   1.530319   2.510760   4.718111   3.194513
    19  C    3.724579   5.673348   6.420467   2.433213   6.043984
    20  C    4.250700   4.956355   6.148034   3.719245   6.428512
    21  C    4.892742   6.537804   7.460844   3.724087   7.252882
    22  C    5.192786   6.312053   7.427254   4.311614   7.509207
    23  C    6.129896   7.953056   8.811749   4.848282   8.465965
    24  C    8.585375  10.345066  11.245610   7.286151  10.918706
    25  C    9.210852  10.939558  11.924563   8.037418  11.570399
    26  C   10.361606  11.930019  13.003153   9.249054  12.743222
    27  C    8.891579  10.739153  11.683140   7.792053  11.200338
    28  C   11.136343  12.671378  13.789348  10.124152  13.503450
    29  C    9.757070  11.533971  12.527441   8.785963  12.031426
    30  C   10.850166  12.477907  13.558273   9.905610  13.163420
    31  H    1.133154   2.886862   3.360051   2.226259   2.711725
    32  H    3.393685   1.134717   2.171666   4.529481   3.461573
    33  H    3.326536   2.180067   1.121140   4.382037   2.163186
    34  H    3.862053   2.176546   1.119146   5.278850   2.168366
    35  H    2.176441   4.655826   4.881886   1.126106   4.022979
    36  H    2.191801   4.134087   4.248938   1.129371   3.772355
    37  H    2.696446   2.852655   2.186436   4.078506   1.122780
    38  H    3.303298   3.500661   2.193434   4.333449   1.122930
    39  H    3.674571   2.189660   3.490933   4.953285   4.170526
    40  H    4.236422   2.165501   2.731111   5.726631   3.637295
    41  H    3.074814   2.197126   2.782654   4.570070   2.914141
    42  H    4.013814   6.247471   6.800650   2.606926   6.185916
    43  H    4.945723   4.632101   5.976755   4.930612   6.689006
    44  H    7.494851   8.895064   9.935652   6.351186   9.853282
    45  H    9.368201  11.020638  11.932972   8.050417  11.689669
    46  H    8.565484  10.514137  11.285840   7.179964  10.826998
    47  H    8.096808  10.083751  10.932728   6.961586  10.355136
    48  H   12.079070  13.511119  14.677528  11.096932  14.453493
    49  H    9.740277  11.568503  12.515887   8.852061  11.929753
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494068   0.000000
    18  C    3.365655   4.602882   0.000000
    19  C    3.752871   2.400523   6.355692   0.000000
    20  C    2.512032   1.380302   5.601943   2.769201   0.000000
    21  C    4.323805   2.832054   7.158240   1.381760   2.473449
    22  C    3.904729   2.523391   6.906442   2.459566   1.499375
    23  C    5.799498   4.311533   8.526092   2.427646   3.887557
    24  C    8.096165   6.606091  10.882410   4.877624   5.898546
    25  C    8.760262   7.302609  11.285581   5.638183   6.565423
    26  C    9.690285   8.266130  12.224450   6.836310   7.369219
    27  C    8.746160   7.332644  10.958800   5.528550   6.787628
    28  C   10.524397   9.150085  12.815187   7.771446   8.273920
    29  C    9.640545   8.294536  11.591608   6.624207   7.741978
    30  C   10.492656   9.153648  12.509347   7.668512   8.433632
    31  H    3.091798   3.402722   3.099060   4.011284   4.663602
    32  H    2.533878   4.023239   2.162008   6.141700   4.949593
    33  H    3.829438   5.027730   3.451307   6.565028   6.227659
    34  H    4.572144   5.882583   2.596815   7.469447   7.076304
    35  H    3.881879   3.369925   5.342086   2.577084   4.508696
    36  H    3.216356   2.941792   5.272402   2.956738   4.129426
    37  H    4.605895   5.453465   2.962333   6.329155   6.781885
    38  H    5.131136   5.969091   4.221247   6.764355   7.334306
    39  H    3.196836   4.331207   1.116444   6.194967   5.114739
    40  H    4.274423   5.608378   1.116455   7.442433   6.563318
    41  H    3.880800   4.894945   1.115941   6.283003   5.981136
    42  H    4.609835   3.391148   6.911891   1.113434   3.881673
    43  H    2.541943   2.540980   5.203300   4.627758   1.937404
    44  H    6.513394   5.078366   9.454658   3.994677   4.114924
    45  H    8.689445   7.216185  11.629117   5.663929   6.390814
    46  H    8.372523   6.882635  11.101884   4.876551   6.373104
    47  H    8.195419   6.793437  10.339863   4.799524   6.436736
    48  H   11.333756   9.986461  13.630341   8.738360   9.027520
    49  H    9.847823   8.566715  11.527213   6.867657   8.156607
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449405   0.000000
    23  C    1.486253   2.589442   0.000000
    24  C    3.811697   4.415071   2.455753   0.000000
    25  C    4.585908   5.106372   3.294219   1.503640   0.000000
    26  C    5.671080   5.918586   4.510988   2.541876   1.409603
    27  C    4.715000   5.441058   3.469806   2.507973   1.398002
    28  C    6.667924   6.892627   5.568453   3.832784   2.447244
    29  C    5.853604   6.469368   4.740779   3.796590   2.429662
    30  C    6.735995   7.126643   5.652039   4.310027   2.806748
    31  H    5.146883   5.505486   6.291961   8.718540   9.171453
    32  H    6.845143   6.403463   8.311039  10.628908  11.271723
    33  H    7.574714   7.508888   8.930238  11.326229  12.127349
    34  H    8.488633   8.399340   9.849001  12.282780  12.911167
    35  H    3.954031   4.833513   4.807704   7.189389   7.862913
    36  H    4.169509   4.725499   5.247265   7.603046   8.521588
    37  H    7.531718   7.820558   8.699509  11.144911  11.663329
    38  H    8.025800   8.367494   9.177621  11.610213  12.327338
    39  H    6.813174   6.407593   8.179473  10.444920  10.761563
    40  H    8.234146   7.919361   9.619555  11.968547  12.374555
    41  H    7.197135   7.146147   8.470645  10.846520  11.184649
    42  H    2.161811   3.469970   2.602784   4.921573   5.671540
    43  H    4.398720   3.223626   5.768203   7.584580   8.184612
    44  H    2.644865   2.629850   2.056347   2.089599   2.900129
    45  H    4.524222   4.909362   3.313767   1.129012   2.156871
    46  H    4.063648   4.956589   2.602956   1.130233   2.143583
    47  H    4.206177   5.171812   2.967453   2.689007   2.156892
    48  H    7.579336   7.667718   6.535966   4.718489   3.443253
    49  H    6.282648   6.992734   5.261242   4.677199   3.428395
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418496   0.000000
    28  C    1.406076   2.804623   0.000000
    29  C    2.802676   1.389317   2.442414   0.000000
    30  C    2.420707   2.415038   1.403205   1.408142   0.000000
    31  H   10.314369   8.700976  10.963453   9.434672  10.550251
    32  H   12.184666  11.195841  12.965557  12.019512  12.879810
    33  H   13.205839  11.993408  14.082698  12.928023  13.944056
    34  H   13.966993  12.634460  14.706164  13.422577  14.441592
    35  H    9.148710   7.460258   9.964678   8.412146   9.624238
    36  H    9.739747   8.399649  10.718691   9.490798  10.596311
    37  H   12.827592  11.176636  13.484997  11.898463  13.042775
    38  H   13.542959  11.956310  14.341213  12.825973  13.998120
    39  H   11.611141  10.465635  12.147937  11.037427  11.869539
    40  H   13.288770  12.058392  13.867789  12.671703  13.567821
    41  H   12.183091  10.728899  12.718618  11.309492  12.300019
    42  H    6.982060   5.403280   7.891769   6.508049   7.675584
    43  H    8.800959   8.478001   9.634167   9.324790   9.869869
    44  H    3.566475   3.758020   4.769743   4.902125   5.320481
    45  H    2.629725   3.419380   4.026112   4.573717   4.809204
    46  H    3.324481   2.704130   4.493686   4.038211   4.766363
    47  H    3.415184   1.105537   3.910090   2.167156   3.422274
    48  H    2.178537   3.903542   1.098920   3.440881   2.179082
    49  H    3.901795   2.169714   3.433912   1.099158   2.173695
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911977   0.000000
    33  H    4.080704   2.376870   0.000000
    34  H    4.153757   2.609124   1.813470   0.000000
    35  H    2.411470   5.473871   5.153114   5.888804   0.000000
    36  H    3.118857   4.681147   4.134800   5.358350   1.830950
    37  H    2.525595   3.915613   3.107513   2.483779   4.251487
    38  H    3.680175   4.308921   2.457629   2.603926   4.577328
    39  H    3.435535   2.511002   4.315373   3.656722   5.610182
    40  H    4.120828   2.460463   3.619745   2.351164   6.357303
    41  H    2.586538   3.112094   3.859738   2.878909   4.972477
    42  H    4.212300   6.842476   6.962762   7.850954   2.282591
    43  H    5.397388   4.220339   6.005437   6.721535   5.893380
    44  H    7.722563   9.024983   9.985713  10.941969   6.557996
    45  H    9.587483  11.213207  11.935641  12.981285   8.044091
    46  H    8.705349  10.879154  11.351122  12.344246   6.947108
    47  H    7.900656  10.613511  11.247840  11.894506   6.534408
    48  H   11.912298  13.752028  14.964245  15.579650  10.984986
    49  H    9.307423  12.138449  12.991352  13.371443   8.374563
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.442784   0.000000
    38  H    4.219855   1.838454   0.000000
    39  H    5.617056   3.931347   5.242490   0.000000
    40  H    6.181501   3.396679   4.502214   1.812016   0.000000
    41  H    5.240310   2.326295   3.934546   1.814732   1.814807
    42  H    3.070639   6.428360   6.790267   6.865655   7.999494
    43  H    5.234882   7.071101   7.631483   4.579481   5.941584
    44  H    6.678231  10.136340  10.635332   8.933332  10.494111
    45  H    8.265512  11.984859  12.366886  11.173063  12.694372
    46  H    7.437506  11.062119  11.436592  10.764553  12.201642
    47  H    7.567613  10.330298  11.064920   9.937412  11.450645
    48  H   11.684698  14.436785  15.313763  12.912910  14.661454
    49  H    9.625954  11.706019  12.711981  11.005822  12.598361
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.686672   0.000000
    43  H    5.898130   5.722878   0.000000
    44  H    9.589205   4.505616   5.627014   0.000000
    45  H   11.671853   5.787080   7.946344   2.364833   0.000000
    46  H   10.987668   4.673080   8.170195   2.971273   1.834464
    47  H   10.047991   4.516784   8.232452   3.864998   3.760541
    48  H   13.576147   8.917499  10.260754   5.514226   4.718081
    49  H   11.148043   6.652862   9.749596   5.728176   5.545354
                   46         47         48         49
    46  H    0.000000
    47  H    2.548720   0.000000
    48  H    5.433681   5.008998   0.000000
    49  H    4.767343   2.509851   4.343208   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.278287    1.738559   -0.673914
      2          9           0        7.273475   -1.522615    2.644397
      3          8           0       -5.239758   -1.899147   -0.880766
      4          8           0       -4.025080    2.235922    0.688421
      5          8           0       -1.403499    3.006823    0.647509
      6          8           0        1.033750    2.388245   -0.077882
      7          8           0        1.881789   -1.489095   -1.589325
      8          7           0       -4.549157    0.034236    0.379046
      9          7           0       -1.939334   -0.379362   -0.724723
     10          7           0        2.784028    0.610277   -1.415256
     11          6           0       -4.194607   -1.282454   -0.114511
     12          6           0       -5.874280    0.208396    0.964249
     13          6           0       -6.951480   -0.534924    0.158509
     14          6           0       -3.006245   -1.270156   -1.117713
     15          6           0       -6.494897   -1.932747   -0.206661
     16          6           0       -3.661682    1.094531    0.324947
     17          6           0       -2.256198    0.853399   -0.120822
     18          6           0       -5.932491   -0.221737    2.431721
     19          6           0       -0.652721   -0.653691   -1.080013
     20          6           0       -1.258244    1.784548    0.084808
     21          6           0        0.397849    0.221385   -0.880506
     22          6           0        0.170353    1.524973   -0.289168
     23          6           0        1.735639   -0.275769   -1.295356
     24          6           0        4.110481    0.161868   -1.741816
     25          6           0        4.947852   -0.256703   -0.565151
     26          6           0        6.004194    0.546959   -0.090546
     27          6           0        4.693021   -1.479476    0.062779
     28          6           0        6.796800    0.125813    0.991795
     29          6           0        5.461413   -1.914153    1.135547
     30          6           0        6.517745   -1.107353    1.600412
     31          1           0       -3.966208   -1.949496    0.772577
     32          1           0       -6.113760    1.316811    0.923647
     33          1           0       -7.173999    0.040038   -0.777898
     34          1           0       -7.890311   -0.587488    0.765403
     35          1           0       -2.613065   -2.323036   -1.188203
     36          1           0       -3.398525   -0.964674   -2.131752
     37          1           0       -6.410549   -2.581458    0.705860
     38          1           0       -7.183520   -2.411290   -0.953498
     39          1           0       -5.176124    0.334553    3.035788
     40          1           0       -6.947515    0.010341    2.834632
     41          1           0       -5.744486   -1.316296    2.540900
     42          1           0       -0.462484   -1.646868   -1.546001
     43          1           0       -2.334653    3.194580    0.863707
     44          1           0        2.698821    1.518870   -1.012305
     45          1           0        4.626784    1.007713   -2.282783
     46          1           0        4.028287   -0.718719   -2.445547
     47          1           0        3.858353   -2.100744   -0.310810
     48          1           0        7.620052    0.756342    1.355547
     49          1           0        5.255648   -2.876955    1.624240
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3634816      0.0547640      0.0530026
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.0925560547 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330550440227     A.U. after   11 cycles
             Convg  =    0.4526D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000000393   -0.000000378   -0.000000681
      2        9           0.000000972    0.000000069    0.000002293
      3        8           0.000002157    0.000002794   -0.000001322
      4        8           0.000002807   -0.000001314   -0.000000215
      5        8           0.000006853    0.000005407   -0.000000910
      6        8           0.000002899    0.000001809    0.000000389
      7        8          -0.000000271    0.000003836    0.000002925
      8        7          -0.000008260   -0.000007188   -0.000000511
      9        7           0.000001800    0.000001988   -0.000004065
     10        7           0.000003170    0.000007856   -0.000010082
     11        6           0.000001684    0.000007770    0.000000228
     12        6           0.000002618    0.000000250   -0.000000426
     13        6          -0.000005271    0.000003690   -0.000000633
     14        6           0.000009798   -0.000003608    0.000000708
     15        6          -0.000007361    0.000000568    0.000000060
     16        6           0.000002167   -0.000003457   -0.000001846
     17        6          -0.000000366    0.000004788   -0.000001024
     18        6           0.000000627   -0.000003076    0.000005594
     19        6          -0.000004449    0.000000878    0.000000627
     20        6           0.000005835   -0.000006792    0.000001374
     21        6          -0.000002884   -0.000004638   -0.000000257
     22        6          -0.000006062   -0.000002398   -0.000003429
     23        6           0.000005600   -0.000003670    0.000003010
     24        6          -0.000002216    0.000001868    0.000003019
     25        6           0.000007643   -0.000014335   -0.000007534
     26        6          -0.000006089    0.000005983   -0.000001996
     27        6          -0.000000651    0.000004840    0.000007400
     28        6           0.000002399   -0.000000915    0.000002028
     29        6          -0.000000494   -0.000000121    0.000000568
     30        6           0.000001404   -0.000001874   -0.000001233
     31        1           0.000001787   -0.000001556    0.000001924
     32        1           0.000003294   -0.000000691   -0.000001386
     33        1          -0.000000551    0.000001017   -0.000001563
     34        1          -0.000001544   -0.000000108   -0.000000796
     35        1           0.000000339    0.000000500   -0.000000599
     36        1           0.000000038   -0.000000558   -0.000002064
     37        1          -0.000000896    0.000000284    0.000002013
     38        1          -0.000003341    0.000002123    0.000000132
     39        1           0.000000574   -0.000000359    0.000001167
     40        1          -0.000000785   -0.000001286    0.000000731
     41        1          -0.000000004    0.000000195    0.000001370
     42        1          -0.000000834    0.000001063    0.000000135
     43        1          -0.000006703    0.000002167    0.000002301
     44        1          -0.000000642   -0.000007940    0.000004390
     45        1          -0.000004180    0.000000025    0.000001058
     46        1           0.000001059    0.000001313   -0.000001342
     47        1          -0.000004532    0.000002137   -0.000002422
     48        1          -0.000000114   -0.000000285    0.000000425
     49        1           0.000000581    0.000001327    0.000000470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014335 RMS     0.000003531

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000011684 RMS     0.000002258
 Search for a local minimum.
 Step number  31 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31
 DE= -1.52D-08 DEPred=-1.07D-08 R= 1.42D+00
 Trust test= 1.42D+00 RLast= 2.63D-03 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00093   0.00153   0.00181   0.00298   0.00408
     Eigenvalues ---    0.00593   0.00847   0.00934   0.01093   0.01144
     Eigenvalues ---    0.01284   0.01432   0.01571   0.01606   0.01624
     Eigenvalues ---    0.01712   0.01830   0.01926   0.02057   0.02106
     Eigenvalues ---    0.02154   0.02156   0.02158   0.02166   0.02179
     Eigenvalues ---    0.02212   0.02257   0.02402   0.02450   0.03104
     Eigenvalues ---    0.03438   0.03856   0.04042   0.04400   0.04469
     Eigenvalues ---    0.04817   0.04847   0.04996   0.05255   0.05351
     Eigenvalues ---    0.05498   0.05621   0.05760   0.05807   0.06020
     Eigenvalues ---    0.06038   0.06265   0.06392   0.06741   0.07992
     Eigenvalues ---    0.08153   0.08808   0.09571   0.10333   0.10544
     Eigenvalues ---    0.11664   0.12154   0.13637   0.14983   0.15250
     Eigenvalues ---    0.15482   0.15702   0.15922   0.15985   0.16002
     Eigenvalues ---    0.16026   0.16120   0.16202   0.17368   0.17852
     Eigenvalues ---    0.19816   0.20876   0.21550   0.22364   0.22656
     Eigenvalues ---    0.23495   0.23570   0.23978   0.24082   0.24537
     Eigenvalues ---    0.24666   0.24851   0.25033   0.25053   0.25123
     Eigenvalues ---    0.25211   0.25334   0.25617   0.27743   0.28265
     Eigenvalues ---    0.29322   0.30023   0.30557   0.32021   0.32683
     Eigenvalues ---    0.33255   0.33565   0.33584   0.33874   0.33920
     Eigenvalues ---    0.33933   0.33980   0.34131   0.34157   0.34224
     Eigenvalues ---    0.34239   0.34257   0.34294   0.34669   0.35097
     Eigenvalues ---    0.35297   0.35336   0.35503   0.35675   0.36603
     Eigenvalues ---    0.38485   0.39101   0.39325   0.40452   0.42991
     Eigenvalues ---    0.43275   0.43551   0.44163   0.45190   0.46415
     Eigenvalues ---    0.47008   0.48335   0.50096   0.50524   0.52376
     Eigenvalues ---    0.53452   0.56847   0.58030   0.60339   0.66430
     Eigenvalues ---    0.70356   0.72547   0.79045   0.91814   0.93573
     Eigenvalues ---    1.005651000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.68830     -0.63306     -0.39955      0.30661      0.03770
 Iteration  1 RMS(Cart)=  0.00052047 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56011   0.00000  -0.00001   0.00001   0.00000   2.56011
    R2        2.55880   0.00000   0.00000   0.00000   0.00000   2.55880
    R3        2.71213  -0.00001   0.00000   0.00000   0.00000   2.71214
    R4        2.69305  -0.00001   0.00000  -0.00001  -0.00001   2.69304
    R5        2.36551   0.00000   0.00000   0.00000   0.00000   2.36551
    R6        3.68729   0.00000   0.00002   0.00003   0.00004   3.68733
    R7        2.55755   0.00001   0.00001   0.00000   0.00000   2.55756
    R8        1.84095   0.00000   0.00000  -0.00001   0.00000   1.84095
    R9        2.34153   0.00000   0.00000   0.00000   0.00000   2.34153
   R10        3.96456   0.00000  -0.00003  -0.00003  -0.00006   3.96450
   R11        2.37530   0.00000   0.00000   0.00000   0.00001   2.37531
   R12        2.74041  -0.00001  -0.00001   0.00001  -0.00001   2.74040
   R13        2.75715   0.00000   0.00000   0.00000   0.00000   2.75715
   R14        2.61491  -0.00001  -0.00001   0.00000  -0.00001   2.61490
   R15        2.72950   0.00000   0.00001   0.00000   0.00001   2.72951
   R16        2.66230   0.00000   0.00001   0.00000   0.00001   2.66231
   R17        2.57507   0.00000   0.00000   0.00000   0.00000   2.57507
   R18        2.60383   0.00000  -0.00004   0.00000  -0.00004   2.60379
   R19        2.71699   0.00000  -0.00001   0.00001   0.00000   2.71699
   R20        1.88516  -0.00001  -0.00001  -0.00001  -0.00002   1.88514
   R21        2.93898  -0.00001  -0.00001  -0.00001  -0.00001   2.93896
   R22        2.14135   0.00000  -0.00001   0.00000  -0.00001   2.14134
   R23        2.90435  -0.00001   0.00000  -0.00001   0.00000   2.90434
   R24        2.89188  -0.00001  -0.00001   0.00000  -0.00001   2.89187
   R25        2.14430   0.00000  -0.00001   0.00000   0.00000   2.14430
   R26        2.86325   0.00000   0.00000   0.00001   0.00000   2.86325
   R27        2.11865   0.00000  -0.00001   0.00000  -0.00001   2.11864
   R28        2.11488   0.00000   0.00000   0.00000   0.00000   2.11488
   R29        2.12803   0.00000   0.00000   0.00000   0.00000   2.12803
   R30        2.13420   0.00000   0.00000   0.00000   0.00000   2.13420
   R31        2.12175   0.00000   0.00000   0.00000  -0.00001   2.12174
   R32        2.12203   0.00000  -0.00001   0.00000  -0.00001   2.12202
   R33        2.82338   0.00000  -0.00001   0.00001   0.00000   2.82338
   R34        2.60839   0.00000   0.00000  -0.00001  -0.00001   2.60838
   R35        2.10977   0.00000   0.00000   0.00000   0.00000   2.10977
   R36        2.10979   0.00000   0.00000   0.00000   0.00000   2.10979
   R37        2.10882   0.00000   0.00000   0.00000   0.00000   2.10882
   R38        2.61115   0.00000   0.00001   0.00000   0.00001   2.61116
   R39        2.10408   0.00000   0.00001   0.00000   0.00000   2.10409
   R40        2.83341   0.00000   0.00002   0.00000   0.00002   2.83343
   R41        2.73898   0.00000  -0.00001   0.00001   0.00000   2.73898
   R42        2.80861  -0.00001  -0.00001   0.00001   0.00000   2.80861
   R43        2.84147   0.00000   0.00001  -0.00001  -0.00001   2.84146
   R44        2.13352   0.00000   0.00000   0.00000   0.00001   2.13353
   R45        2.13583   0.00000  -0.00001   0.00000  -0.00001   2.13583
   R46        2.66376   0.00001  -0.00001   0.00001   0.00000   2.66376
   R47        2.64184  -0.00001   0.00001  -0.00002  -0.00001   2.64183
   R48        2.65710   0.00000   0.00000   0.00000   0.00000   2.65710
   R49        2.62543   0.00000  -0.00001   0.00000  -0.00001   2.62542
   R50        2.08916   0.00000  -0.00001   0.00000  -0.00001   2.08915
   R51        2.65167   0.00000  -0.00002   0.00001  -0.00001   2.65167
   R52        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
   R53        2.66100   0.00000   0.00001   0.00000   0.00000   2.66101
   R54        2.07711   0.00000   0.00000   0.00000   0.00000   2.07711
    A1        1.98118   0.00000  -0.00002  -0.00001  -0.00003   1.98115
    A2        1.94864   0.00000   0.00001  -0.00001   0.00000   1.94864
    A3        2.05663   0.00000  -0.00002  -0.00001  -0.00003   2.05660
    A4        2.12423   0.00000   0.00002   0.00001   0.00003   2.12426
    A5        2.10216   0.00000   0.00001   0.00000   0.00001   2.10217
    A6        2.08305   0.00000  -0.00002   0.00000  -0.00002   2.08304
    A7        2.09709   0.00000   0.00001  -0.00001   0.00000   2.09709
    A8        2.09472   0.00000   0.00000   0.00000   0.00000   2.09472
    A9        2.11902   0.00000   0.00003   0.00001   0.00004   2.11906
   A10        2.07778   0.00000   0.00009   0.00001   0.00009   2.07788
   A11        2.04272   0.00000   0.00001   0.00004   0.00004   2.04276
   A12        1.97557   0.00000  -0.00002   0.00000  -0.00002   1.97555
   A13        1.78795  -0.00001  -0.00002  -0.00001  -0.00002   1.78792
   A14        1.88789   0.00000   0.00001  -0.00001   0.00000   1.88789
   A15        1.98141   0.00000   0.00002   0.00002   0.00004   1.98145
   A16        1.89370   0.00000  -0.00001   0.00000  -0.00001   1.89369
   A17        1.93437   0.00000   0.00001   0.00000   0.00001   1.93438
   A18        1.94825   0.00000   0.00000   0.00000   0.00000   1.94825
   A19        1.96667   0.00000  -0.00001  -0.00001  -0.00002   1.96665
   A20        1.86913   0.00000   0.00003   0.00001   0.00004   1.86917
   A21        1.91785   0.00000  -0.00002   0.00000  -0.00001   1.91783
   A22        1.88153   0.00000  -0.00002   0.00001  -0.00001   1.88152
   A23        1.87637   0.00000   0.00001   0.00000   0.00001   1.87638
   A24        1.94049   0.00000  -0.00001   0.00001  -0.00001   1.94049
   A25        1.90599   0.00000  -0.00001   0.00000   0.00000   1.90599
   A26        1.90327   0.00000  -0.00001   0.00000   0.00000   1.90326
   A27        1.90883   0.00000   0.00001   0.00000   0.00001   1.90884
   A28        1.91788   0.00000   0.00000   0.00000   0.00000   1.91788
   A29        1.88654   0.00000   0.00002  -0.00001   0.00001   1.88654
   A30        1.97554   0.00000   0.00000   0.00001   0.00001   1.97555
   A31        1.91320   0.00000   0.00000   0.00000   0.00000   1.91320
   A32        1.91139   0.00000   0.00001   0.00000   0.00001   1.91139
   A33        1.87525   0.00000   0.00000   0.00000   0.00000   1.87525
   A34        1.89221   0.00000  -0.00001   0.00000  -0.00001   1.89220
   A35        1.89439   0.00000   0.00001  -0.00001   0.00000   1.89439
   A36        1.93655   0.00000  -0.00002   0.00001  -0.00001   1.93654
   A37        1.90911   0.00000   0.00001  -0.00001   0.00000   1.90911
   A38        1.80858   0.00000   0.00000  -0.00001   0.00000   1.80858
   A39        1.93884   0.00000   0.00000   0.00000   0.00000   1.93884
   A40        1.94835   0.00000   0.00000   0.00000   0.00000   1.94836
   A41        1.91812   0.00000   0.00001   0.00000   0.00001   1.91813
   A42        2.09571   0.00000   0.00002   0.00000   0.00001   2.09572
   A43        2.10237   0.00000   0.00000   0.00001   0.00000   2.10237
   A44        2.08441   0.00000  -0.00001  -0.00001  -0.00002   2.08439
   A45        2.07224   0.00000  -0.00001   0.00000  -0.00001   2.07223
   A46        2.08465   0.00000   0.00000   0.00000   0.00000   2.08465
   A47        2.12564   0.00000   0.00000   0.00000   0.00001   2.12565
   A48        1.93160   0.00000   0.00001   0.00000   0.00001   1.93160
   A49        1.89887   0.00000   0.00000   0.00000   0.00000   1.89887
   A50        1.94239   0.00000   0.00000   0.00000   0.00000   1.94239
   A51        1.89346   0.00000   0.00000   0.00000   0.00000   1.89346
   A52        1.89827   0.00000  -0.00001   0.00000  -0.00001   1.89826
   A53        1.89837   0.00000   0.00000   0.00000   0.00000   1.89837
   A54        2.15644   0.00000   0.00001   0.00000   0.00001   2.15645
   A55        2.03758   0.00000   0.00002  -0.00001   0.00001   2.03759
   A56        2.08912   0.00000  -0.00003   0.00001  -0.00002   2.08911
   A57        2.20630   0.00000  -0.00001   0.00000   0.00000   2.20629
   A58        1.94154   0.00000   0.00001   0.00000   0.00000   1.94154
   A59        2.13521   0.00000   0.00000   0.00000   0.00000   2.13521
   A60        2.10501   0.00000  -0.00001  -0.00001  -0.00001   2.10499
   A61        2.01775   0.00000  -0.00002   0.00000  -0.00002   2.01773
   A62        2.16037   0.00000   0.00003   0.00001   0.00004   2.16041
   A63        2.09528   0.00000  -0.00003   0.00000  -0.00003   2.09525
   A64        2.19791   0.00000   0.00003   0.00000   0.00002   2.19793
   A65        1.98998   0.00000   0.00000   0.00000   0.00000   1.98998
   A66        2.10820   0.00000  -0.00002  -0.00001  -0.00003   2.10817
   A67        2.08613   0.00000   0.00000   0.00000   0.00000   2.08614
   A68        2.08754   0.00000   0.00002   0.00001   0.00003   2.08758
   A69        2.00739   0.00000  -0.00002   0.00000  -0.00003   2.00736
   A70        1.87242   0.00000   0.00001   0.00003   0.00005   1.87247
   A71        1.89370   0.00000   0.00000   0.00000   0.00000   1.89370
   A72        1.90587   0.00000   0.00000   0.00000  -0.00001   1.90586
   A73        1.88689   0.00000   0.00001  -0.00002  -0.00002   1.88688
   A74        1.89508   0.00000   0.00001   0.00000   0.00001   1.89508
   A75        2.12011   0.00000  -0.00001   0.00000  -0.00001   2.12010
   A76        2.08686   0.00001   0.00002  -0.00001   0.00001   2.08687
   A77        2.07606   0.00000   0.00000   0.00000   0.00000   2.07607
   A78        2.10378   0.00000   0.00000   0.00000   0.00001   2.10379
   A79        2.07244   0.00000  -0.00001   0.00000   0.00000   2.07243
   A80        2.10696   0.00000   0.00001  -0.00001   0.00000   2.10696
   A81        2.11725   0.00000   0.00000   0.00000   0.00000   2.11725
   A82        2.06844   0.00000  -0.00001   0.00001   0.00000   2.06845
   A83        2.09748   0.00000   0.00001  -0.00001   0.00000   2.09748
   A84        2.07715   0.00000   0.00000   0.00000   0.00000   2.07715
   A85        2.10045   0.00000  -0.00001   0.00000  -0.00001   2.10044
   A86        2.10558   0.00000   0.00001   0.00000   0.00001   2.10559
   A87        2.08351   0.00000   0.00000   0.00000   0.00000   2.08351
   A88        2.11044   0.00000   0.00001  -0.00001   0.00001   2.11044
   A89        2.08924   0.00000  -0.00002   0.00001  -0.00001   2.08923
   A90        2.08625   0.00000   0.00001   0.00000   0.00001   2.08626
   A91        2.09151   0.00000  -0.00001   0.00001  -0.00001   2.09150
   A92        2.10542   0.00000   0.00000   0.00000   0.00000   2.10542
    D1       -0.91791   0.00000  -0.00009  -0.00001  -0.00010  -0.91801
    D2       -3.05823   0.00000  -0.00009  -0.00003  -0.00012  -3.05835
    D3        1.18102   0.00000  -0.00010  -0.00002  -0.00012   1.18090
    D4        1.01977   0.00000   0.00006  -0.00002   0.00005   1.01982
    D5       -1.12524   0.00000   0.00008  -0.00002   0.00005  -1.12519
    D6        3.11303   0.00000   0.00006  -0.00001   0.00005   3.11308
    D7       -0.05287   0.00000  -0.00009  -0.00004  -0.00013  -0.05301
    D8        3.10597   0.00000  -0.00006  -0.00005  -0.00010   3.10586
    D9        0.77650   0.00000   0.00007   0.00002   0.00009   0.77660
   D10        2.80531   0.00000   0.00005   0.00003   0.00008   2.80538
   D11       -1.31911   0.00000   0.00007   0.00003   0.00011  -1.31901
   D12       -2.38463   0.00000   0.00028   0.00013   0.00042  -2.38421
   D13       -0.35582   0.00000   0.00026   0.00014   0.00040  -0.35542
   D14        1.80294   0.00000   0.00029   0.00014   0.00043   1.80337
   D15       -0.71948   0.00000  -0.00004  -0.00001  -0.00005  -0.71953
   D16        1.44842   0.00000  -0.00007  -0.00001  -0.00008   1.44834
   D17       -2.77507   0.00000  -0.00004  -0.00002  -0.00006  -2.77513
   D18        2.44139   0.00000  -0.00025  -0.00012  -0.00037   2.44102
   D19       -1.67389   0.00000  -0.00028  -0.00012  -0.00040  -1.67429
   D20        0.38580   0.00000  -0.00025  -0.00013  -0.00038   0.38542
   D21        3.06975   0.00000  -0.00023  -0.00009  -0.00032   3.06943
   D22       -0.11194   0.00000  -0.00027  -0.00011  -0.00037  -0.11231
   D23       -0.09189   0.00000  -0.00001   0.00003   0.00002  -0.09187
   D24        3.00961   0.00000  -0.00005   0.00001  -0.00004   3.00957
   D25       -0.65694   0.00000  -0.00008  -0.00001  -0.00009  -0.65703
   D26       -2.75009   0.00000  -0.00007  -0.00002  -0.00009  -2.75018
   D27        1.45655   0.00000  -0.00008  -0.00001  -0.00009   1.45646
   D28        2.62282   0.00000   0.00001   0.00004   0.00005   2.62288
   D29        0.52968   0.00000   0.00002   0.00003   0.00005   0.52973
   D30       -1.54687   0.00000   0.00001   0.00005   0.00005  -1.54682
   D31        0.19556   0.00000   0.00009   0.00005   0.00013   0.19569
   D32       -2.98428   0.00000   0.00007   0.00005   0.00011  -2.98416
   D33       -3.08401   0.00000   0.00000  -0.00001  -0.00001  -3.08402
   D34        0.01933   0.00000  -0.00002  -0.00001  -0.00003   0.01931
   D35        3.00447   0.00000  -0.00003  -0.00003  -0.00006   3.00441
   D36       -0.14702   0.00000  -0.00002  -0.00004  -0.00006  -0.14708
   D37        0.00197   0.00000   0.00006   0.00002   0.00008   0.00206
   D38        3.13367   0.00000   0.00007   0.00002   0.00009   3.13376
   D39       -0.11590   0.00000   0.00013   0.00009   0.00022  -0.11569
   D40        3.08093   0.00000   0.00004   0.00005   0.00009   3.08102
   D41       -2.93508   0.00000  -0.00029  -0.00012  -0.00042  -2.93549
   D42        0.26176   0.00000  -0.00039  -0.00016  -0.00054   0.26122
   D43       -1.51419   0.00000  -0.00011  -0.00005  -0.00016  -1.51435
   D44        2.64524   0.00000  -0.00009  -0.00007  -0.00016   2.64507
   D45        0.60097   0.00000  -0.00011  -0.00008  -0.00020   0.60077
   D46        1.31116   0.00000   0.00032   0.00015   0.00047   1.31163
   D47       -0.81260   0.00000   0.00034   0.00013   0.00047  -0.81213
   D48       -2.85687   0.00000   0.00032   0.00012   0.00043  -2.85643
   D49        2.86435   0.00000  -0.00011  -0.00007  -0.00018   2.86417
   D50       -1.30413   0.00000  -0.00012  -0.00007  -0.00019  -1.30432
   D51        0.74006   0.00000  -0.00012  -0.00007  -0.00019   0.73987
   D52        0.72799   0.00000  -0.00009  -0.00008  -0.00017   0.72782
   D53        2.84269   0.00000  -0.00010  -0.00007  -0.00017   2.84252
   D54       -1.39630   0.00000  -0.00009  -0.00008  -0.00017  -1.39648
   D55       -1.40844   0.00000  -0.00010  -0.00009  -0.00019  -1.40863
   D56        0.70627   0.00000  -0.00011  -0.00008  -0.00020   0.70607
   D57        2.75046   0.00000  -0.00011  -0.00009  -0.00020   2.75027
   D58        0.78421   0.00000   0.00002  -0.00002   0.00001   0.78421
   D59       -1.32365   0.00000   0.00003  -0.00002   0.00001  -1.32364
   D60        2.90155   0.00000   0.00002  -0.00002   0.00000   2.90155
   D61       -1.41087   0.00000   0.00005   0.00000   0.00004  -1.41083
   D62        2.76446   0.00000   0.00005  -0.00001   0.00004   2.76450
   D63        0.70647   0.00000   0.00004   0.00000   0.00004   0.70651
   D64        2.83233   0.00000   0.00005  -0.00001   0.00005   2.83238
   D65        0.72448   0.00000   0.00006  -0.00001   0.00005   0.72453
   D66       -1.33351   0.00000   0.00005  -0.00001   0.00004  -1.33347
   D67        0.98822   0.00000   0.00003   0.00004   0.00007   0.98830
   D68        3.06702   0.00000   0.00004   0.00004   0.00008   3.06710
   D69       -1.12475   0.00000   0.00004   0.00004   0.00008  -1.12468
   D70       -3.11041   0.00000   0.00002   0.00003   0.00005  -3.11036
   D71       -1.03161   0.00000   0.00002   0.00003   0.00006  -1.03156
   D72        1.05979   0.00000   0.00002   0.00003   0.00005   1.05985
   D73       -1.06721   0.00000   0.00000   0.00004   0.00003  -1.06718
   D74        1.01159   0.00000   0.00000   0.00004   0.00004   1.01163
   D75        3.10300   0.00000   0.00000   0.00004   0.00004   3.10304
   D76       -0.94514   0.00000  -0.00003   0.00002  -0.00001  -0.94514
   D77        1.18261   0.00000  -0.00003   0.00002  -0.00001   1.18260
   D78       -2.95294   0.00000  -0.00002   0.00002   0.00000  -2.95294
   D79        1.16104   0.00000  -0.00004   0.00003  -0.00001   1.16103
   D80       -2.99439   0.00000  -0.00005   0.00003  -0.00002  -2.99441
   D81       -0.84676   0.00000  -0.00003   0.00003   0.00000  -0.84676
   D82       -3.05391   0.00000  -0.00001   0.00002   0.00000  -3.05391
   D83       -0.92616   0.00000  -0.00002   0.00002   0.00000  -0.92617
   D84        1.22147   0.00000  -0.00001   0.00002   0.00001   1.22148
   D85       -2.96374   0.00000   0.00004  -0.00001   0.00003  -2.96371
   D86        0.21704   0.00000   0.00006  -0.00001   0.00005   0.21709
   D87        0.21810   0.00000   0.00008   0.00001   0.00009   0.21819
   D88       -2.88431   0.00000   0.00010   0.00001   0.00011  -2.88420
   D89        3.14005   0.00000   0.00000  -0.00002  -0.00003   3.14002
   D90       -0.02057   0.00000  -0.00004  -0.00002  -0.00006  -0.02063
   D91       -0.04100   0.00000  -0.00002  -0.00002  -0.00005  -0.04105
   D92        3.08157   0.00000  -0.00006  -0.00002  -0.00008   3.08149
   D93       -0.02211   0.00000  -0.00004  -0.00001  -0.00005  -0.02216
   D94        3.10866   0.00000   0.00000   0.00001   0.00000   3.10866
   D95        3.12966   0.00000  -0.00005  -0.00001  -0.00005   3.12960
   D96       -0.02277   0.00000  -0.00001   0.00001   0.00000  -0.02277
   D97       -0.00865   0.00000  -0.00001   0.00004   0.00003  -0.00862
   D98        3.12657   0.00000   0.00003   0.00003   0.00006   3.12663
   D99       -3.13381   0.00000   0.00003   0.00003   0.00006  -3.13376
   D100       0.00141   0.00000   0.00006   0.00003   0.00009   0.00150
   D101      -3.12897   0.00000   0.00002  -0.00002   0.00000  -3.12897
   D102       0.01943   0.00000  -0.00002  -0.00001  -0.00003   0.01940
   D103       0.02437   0.00000  -0.00002  -0.00004  -0.00006   0.02431
   D104      -3.11041   0.00000  -0.00006  -0.00003  -0.00009  -3.11050
   D105      -0.19553   0.00000   0.00043   0.00019   0.00062  -0.19491
   D106       2.89152   0.00000   0.00052   0.00022   0.00074   2.89227
   D107       2.93485   0.00000   0.00047   0.00021   0.00068   2.93552
   D108      -0.26129   0.00000   0.00056   0.00024   0.00080  -0.26049
   D109      -1.85446   0.00000   0.00006  -0.00010  -0.00003  -1.85449
   D110       1.30628   0.00000   0.00005  -0.00009  -0.00004   1.30624
   D111       0.25107   0.00000   0.00006  -0.00006   0.00000   0.25107
   D112      -2.87138   0.00000   0.00004  -0.00005   0.00000  -2.87138
   D113       2.30987   0.00000   0.00007  -0.00008   0.00000   2.30986
   D114      -0.81258   0.00000   0.00006  -0.00007  -0.00001  -0.81259
   D115       0.02057   0.00000   0.00001  -0.00002  -0.00001   0.02056
   D116      -3.11590   0.00000   0.00002   0.00000   0.00002  -3.11588
   D117      -3.14006   0.00000   0.00003  -0.00003   0.00000  -3.14006
   D118       0.00666   0.00000   0.00003   0.00000   0.00003   0.00668
   D119       3.11872   0.00000  -0.00002   0.00001  -0.00001   3.11871
   D120      -0.02602   0.00000  -0.00005   0.00004  -0.00001  -0.02603
   D121      -0.00421   0.00000  -0.00003   0.00002  -0.00001  -0.00423
   D122       3.13424   0.00000  -0.00006   0.00004  -0.00001   3.13422
   D123       3.14140   0.00000  -0.00001   0.00001   0.00001   3.14141
   D124       0.00293   0.00000   0.00001   0.00000   0.00000   0.00293
   D125      -0.00523   0.00000  -0.00001  -0.00001  -0.00002  -0.00525
   D126       3.13948   0.00000   0.00001  -0.00003  -0.00002   3.13946
   D127       0.00038   0.00000   0.00002  -0.00002   0.00000   0.00038
   D128      -3.14114   0.00000   0.00002  -0.00001   0.00001  -3.14113
   D129      -3.13802   0.00000   0.00004  -0.00004   0.00000  -3.13802
   D130       0.00365   0.00000   0.00005  -0.00004   0.00001   0.00366
   D131      -3.14042   0.00000   0.00000  -0.00001  -0.00001  -3.14043
   D132       0.00131   0.00000  -0.00001   0.00001   0.00000   0.00131
   D133      -0.00195   0.00000  -0.00001   0.00000  -0.00001  -0.00196
   D134       3.13977   0.00000  -0.00002   0.00003   0.00001   3.13978
   D135      -3.14035   0.00000  -0.00001   0.00003   0.00002  -3.14033
   D136       0.00110   0.00000   0.00000   0.00000   0.00001   0.00111
   D137       0.00117   0.00000  -0.00001   0.00002   0.00001   0.00118
   D138      -3.14056   0.00000   0.00000   0.00000   0.00000  -3.14057
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002739     0.001800     NO 
 RMS     Displacement     0.000520     0.001200     YES
 Predicted change in Energy=-5.413994D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.174908    1.284440    1.568997
      2          9           0       -7.273017   -0.102630   -2.847676
      3          8           0        5.294263   -2.093988   -0.158666
      4          8           0        4.108836    2.306396    0.357339
      5          8           0        1.499288    2.984574    0.803533
      6          8           0       -0.932928    2.113297    1.220802
      7          8           0       -1.807026   -2.023324    0.817124
      8          7           0        4.607818    0.203908   -0.383186
      9          7           0        2.012758   -0.656905    0.468333
     10          7           0       -2.683655   -0.071610    1.638031
     11          6           0        4.244141   -1.191531   -0.536312
     12          6           0        5.924521    0.620364   -0.853933
     13          6           0        7.005669   -0.412928   -0.499638
     14          6           0        3.074151   -1.633272    0.388208
     15          6           0        6.536552   -1.821632   -0.801660
     16          6           0        3.736244    1.126406    0.168279
     17          6           0        2.335764    0.714285    0.486160
     18          6           0        5.950536    0.906351   -2.357061
     19          6           0        0.729043   -1.057790    0.687944
     20          6           0        1.347246    1.640808    0.749991
     21          6           0       -0.312768   -0.183737    0.932761
     22          6           0       -0.077906    1.245115    0.996005
     23          6           0       -1.649633   -0.809916    1.104904
     24          6           0       -4.010062   -0.614255    1.753644
     25          6           0       -4.873785   -0.447389    0.534192
     26          6           0       -5.927392    0.488450    0.501060
     27          6           0       -4.646747   -1.250741   -0.587178
     28          6           0       -6.744746    0.609864   -0.636589
     29          6           0       -5.439893   -1.145822   -1.723002
     30          6           0       -6.493289   -0.211641   -1.746036
     31          1           0        3.990881   -1.379762   -1.624639
     32          1           0        6.179907    1.587372   -0.317974
     33          1           0        7.252769   -0.329072    0.590710
     34          1           0        7.932675   -0.186798   -1.084451
     35          1           0        2.667830   -2.600769   -0.020406
     36          1           0        3.488636   -1.825561    1.421020
     37          1           0        6.426985   -1.982566   -1.907428
     38          1           0        7.231787   -2.590851   -0.370487
     39          1           0        5.191225    1.679972   -2.624276
     40          1           0        6.961293    1.292420   -2.632362
     41          1           0        5.745535   -0.017266   -2.948863
     42          1           0        0.533478   -2.153389    0.653941
     43          1           0        2.428951    3.246428    0.676261
     44          1           0       -2.593199    0.920401    1.691735
     45          1           0       -4.505176   -0.105747    2.631684
     46          1           0       -3.927346   -1.719088    1.977074
     47          1           0       -3.814073   -1.977298   -0.556008
     48          1           0       -7.565713    1.340137   -0.655027
     49          1           0       -5.255920   -1.781013   -2.600974
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757816   0.000000
     3  O   12.080582  13.005107   0.000000
     4  O   10.405186  12.067398   4.586379   0.000000
     5  O    7.897447   9.990770   6.412445   2.732902   0.000000
     6  O    5.318515   7.852361   7.640817   5.118812   2.617042
     7  O    5.530371   6.855427   7.168366   7.345427   6.000911
     8  N   11.011164  12.137624   2.408722   2.284253   4.336284
     9  N    8.486351   9.875664   3.636841   3.631392   3.692746
    10  N    3.745996   6.417537   8.424090   7.309788   5.247252
    11  C   10.914180  11.797162   1.435201   3.612812   5.173901
    12  C   12.357499  13.366852   2.871990   2.758006   5.283878
    13  C   13.449457  14.473784   2.423042   4.064575   6.600114
    14  C    9.769974  10.948867   2.332429   4.073390   4.896651
    15  C   13.298455  14.065751   1.425097   4.927240   7.144948
    16  C   10.010890  11.480869   3.592388   1.251776   2.976627
    17  C    8.598207  10.203455   4.129759   2.386460   2.440211
    18  C   12.750814  13.271062   3.776992   3.566504   5.841401
    19  C    7.343489   8.800335   4.757277   4.780172   4.116715
    20  C    7.574996   9.502195   5.509383   2.867675   1.353400
    21  C    6.076597   7.921070   6.023210   5.107097   3.652183
    22  C    6.123993   8.268006   6.429858   4.366122   2.355908
    23  C    5.007976   6.909819   7.173781   6.590160   4.940109
    24  C    2.885428   5.663990   9.613376   8.740501   6.648851
    25  C    2.400619   4.160794  10.323785   9.396918   7.243409
    26  C    1.354753   3.657063  11.533853  10.200561   7.840772
    27  C    3.662173   3.650384   9.985908   9.497660   7.592477
    28  C    2.375790   2.382357  12.348156  11.030247   8.699270
    29  C    4.157365   2.390290  10.888906  10.364547   8.461429
    30  C    3.650900   1.354057  12.041983  11.098187   8.977604
    31  H   10.983649  11.401854   2.087582   4.186873   5.581351
    32  H   12.501755  13.792631   3.789744   2.293988   5.011801
    33  H   13.559608  14.928906   2.740846   4.109072   6.642897
    34  H   14.430150  15.307812   3.384623   4.787120   7.416910
    35  H    9.788517  10.632714   2.678449   5.128299   5.765451
    36  H   10.152737  11.704846   2.414074   4.311511   5.241773
    37  H   13.474664  13.860313   2.086539   5.375703   7.503598
    38  H   14.089676  14.923708   2.011403   5.853681   8.082403
    39  H   12.121426  12.593050   4.509171   3.233265   5.204062
    40  H   13.791710  14.304129   4.512862   4.254759   6.671001
    41  H   12.814151  13.019225   3.507366   4.359950   6.412654
    42  H    7.593316   8.798199   4.830003   5.723708   5.230089
    43  H    8.869767  10.851843   6.117774   1.951252   0.974186
    44  H    3.602253   6.599511   8.644222   6.972722   4.668850
    45  H    2.418662   6.138757  10.381145   9.229967   6.996129
    46  H    3.773492   6.089718   9.473120   9.132813   7.276675
    47  H    4.552815   4.553067   9.117745   9.052994   7.395967
    48  H    2.623685   2.641015  13.319856  11.758130   9.327691
    49  H    5.256443   2.635623  10.833706  10.637536   8.940599
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.247192   0.000000
     8  N    6.076052   6.895762   0.000000
     9  N    4.113063   4.071794   2.863638   0.000000
    10  N    2.830714   2.291626   7.571446   4.875146   0.000000
    11  C    6.388379   6.256220   1.450159   2.504837   7.346859
    12  C    7.318332   8.340165   1.459022   4.322233   8.988292
    13  C    8.506647   9.054879   2.478656   5.091724   9.928198
    14  C    5.548574   4.915486   2.514441   1.444393   6.095340
    15  C    8.681426   8.501556   2.828065   4.840887   9.696746
    16  C    4.887016   6.408561   1.383747   2.498127   6.694066
    17  C    3.630604   4.976621   2.485653   1.408833   5.209511
    18  C    7.851108   8.879089   2.488474   5.092418   9.563807
    19  C    3.619652   2.716724   4.217119   1.362667   3.677190
    20  C    2.375732   4.835266   3.738997   2.408676   4.468685
    21  C    2.396650   2.372817   5.108243   2.418191   2.476102
    22  C    1.239087   3.701965   4.994226   2.875238   2.989295
    23  C    3.012022   1.256960   6.511370   3.720449   1.377868
    24  C    4.146350   2.777752   8.916461   6.158587   1.437771
    25  C    4.749621   3.459571   9.548118   6.890044   2.481198
    26  C    5.301211   4.835940  10.576082   8.022399   3.482558
    27  C    5.327101   3.260822   9.370410   6.768733   3.193061
    28  C    6.283904   5.781698  11.362646   8.917366   4.704335
    29  C    6.292899   4.518846  10.226112   7.783508   4.477424
    30  C    6.717521   5.640305  11.192168   8.800825   5.097532
    31  H    6.673971   6.323931   2.104716   2.969179   7.543586
    32  H    7.296359   8.838364   2.095159   4.797936   9.227183
    33  H    8.565501   9.219634   2.868503   5.251683   9.994783
    34  H    9.444763  10.092106   3.420395   6.138205  10.960458
    35  H    6.060403   4.589035   3.429486   2.108695   6.146987
    36  H    5.924940   5.333651   2.937086   2.109878   6.420327
    37  H    8.985001   8.673165   3.226973   5.185270   9.961214
    38  H    9.556348   9.134148   3.833544   5.628680  10.425771
    39  H    7.244146   8.633259   2.746200   5.012771   9.124091
    40  H    8.822666   9.988821   3.432564   6.156475  10.635876
    41  H    8.156426   8.674567   2.815319   5.100980   9.596551
    42  H    4.547119   2.349789   4.820034   2.112388   3.956284
    43  H    3.589253   6.762664   3.889320   3.930961   6.170341
    44  H    2.097923   3.169941   7.528167   5.019904   0.997573
    45  H    4.435731   3.774883   9.603749   6.889654   2.075200
    46  H    4.921958   2.435939   9.061885   6.220077   2.091866
    47  H    5.309522   2.432251   8.701481   6.061738   3.118220
    48  H    6.936163   6.829537  12.229463   9.848716   5.575450
    49  H    6.961314   4.861787  10.303000   7.969814   5.244785
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491491   0.000000
    13  C    2.869426   1.536912   0.000000
    14  C    1.555232   3.840104   4.211216   0.000000
    15  C    2.392193   2.518066   1.515167   3.665990   0.000000
    16  C    2.475327   2.467702   3.674888   2.846500   4.180124
    17  C    2.884351   3.831951   4.904122   2.462891   5.073063
    18  C    3.260065   1.530313   2.510742   4.718027   3.194461
    19  C    3.724594   5.673321   6.420453   2.433219   6.043967
    20  C    4.250732   4.956342   6.147939   3.719232   6.428453
    21  C    4.892774   6.537784   7.460818   3.724099   7.252868
    22  C    5.192816   6.312030   7.427186   4.311612   7.509168
    23  C    6.129909   7.953022   8.811719   4.848268   8.465942
    24  C    8.585395  10.345032  11.245627   7.286212  10.918718
    25  C    9.210662  10.939397  11.924404   8.037246  11.570170
    26  C   10.361398  11.929847  13.002997   9.248904  12.742977
    27  C    8.891230  10.738896  11.682824   7.791660  11.199915
    28  C   11.136010  12.671136  13.789081  10.123864  13.503048
    29  C    9.756579  11.533629  12.527001   8.785429  12.030828
    30  C   10.849701  12.477584  13.557872   9.905148  13.162853
    31  H    1.133149   2.886772   3.359961   2.226255   2.711639
    32  H    3.393695   1.134715   2.171655   4.529565   3.461568
    33  H    3.326538   2.180061   1.121137   4.382099   2.163191
    34  H    3.862024   2.176541   1.119144   5.278851   2.168366
    35  H    2.176434   4.655803   4.881921   1.126105   4.022987
    36  H    2.191787   4.134187   4.248997   1.129369   3.772283
    37  H    2.696388   2.852642   2.186438   4.078412   1.122777
    38  H    3.303275   3.500653   2.193435   4.333418   1.122925
    39  H    3.674520   2.189659   3.490920   4.953246   4.170499
    40  H    4.236314   2.165494   2.731061   5.726551   3.637196
    41  H    3.074652   2.197121   2.782658   4.569881   2.914090
    42  H    4.013837   6.247458   6.800676   2.606944   6.185930
    43  H    4.945779   4.632140   5.976619   4.930591   6.688936
    44  H    7.494909   8.895055   9.935700   6.351321   9.853330
    45  H    9.368334  11.020679  11.933109   8.050635  11.689820
    46  H    8.565548  10.514130  11.285874   7.180029  10.827051
    47  H    8.096457  10.083492  10.932394   6.961144  10.354710
    48  H   12.078745  13.510887  14.677280  11.096676  14.453103
    49  H    9.739686  11.568104  12.515344   8.851391  11.929023
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494067   0.000000
    18  C    3.365836   4.602974   0.000000
    19  C    3.752869   2.400525   6.355619   0.000000
    20  C    2.512033   1.380297   5.602096   2.769197   0.000000
    21  C    4.323818   2.832069   7.158225   1.381765   2.473461
    22  C    3.904737   2.523397   6.906513   2.459561   1.499384
    23  C    5.799507   4.311545   8.526039   2.427632   3.887581
    24  C    8.096205   6.606137  10.882263   4.877659   5.898590
    25  C    8.760327   7.302698  11.285295   5.638077   6.565695
    26  C    9.690387   8.266256  12.224102   6.836221   7.369549
    27  C    8.746204   7.332724  10.958464   5.528316   6.788006
    28  C   10.524533   9.150254  12.814761   7.771292   8.274405
    29  C    9.640615   8.294652  11.591174   6.623910   7.742497
    30  C   10.492775   9.153809  12.508878   7.668266   8.434199
    31  H    3.091969   3.402927   3.098871   4.011395   4.663852
    32  H    2.533855   4.023226   2.162007   6.141716   4.949548
    33  H    3.829205   5.027570   3.451295   6.565020   6.227439
    34  H    4.572075   5.882532   2.596803   7.469426   7.076242
    35  H    3.881874   3.369934   5.341910   2.577099   4.508706
    36  H    3.216330   2.941749   5.272399   2.956725   4.129351
    37  H    4.605905   5.453472   2.962266   6.329116   6.781922
    38  H    5.130994   5.968987   4.221198   6.764335   7.334183
    39  H    3.197150   4.331399   1.116443   6.194934   5.115016
    40  H    4.274587   5.608470   1.116454   7.442369   6.563476
    41  H    3.880955   4.895006   1.115941   6.282853   5.981278
    42  H    4.609841   3.391156   6.911777   1.113436   3.881671
    43  H    2.541958   2.540978   5.203707   4.627755   1.937405
    44  H    6.513463   5.078442   9.454541   3.994762   4.114969
    45  H    8.689510   7.216245  11.629008   5.664059   6.390780
    46  H    8.372526   6.882636  11.101811   4.876590   6.373064
    47  H    8.195417   6.793469  10.339575   4.799251   6.437043
    48  H   11.333921   9.986654  13.629896   8.738227   9.028029
    49  H    9.847887   8.566830  11.526755   6.867300   8.157182
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449406   0.000000
    23  C    1.486251   2.589466   0.000000
    24  C    3.811716   4.415101   2.455763   0.000000
    25  C    4.585984   5.106691   3.294282   1.503637   0.000000
    26  C    5.671174   5.918952   4.511054   2.541866   1.409603
    27  C    4.715092   5.441513   3.469893   2.507973   1.397996
    28  C    6.668059   6.893160   5.568550   3.832777   2.447245
    29  C    5.853726   6.469968   4.740882   3.796584   2.429653
    30  C    6.736140   7.127276   5.652150   4.310020   2.806744
    31  H    5.147053   5.505705   6.292100   8.718594   9.171269
    32  H    6.845144   6.403430   8.311033  10.628934  11.271670
    33  H    7.574659   7.508737   8.930194  11.326301  12.127263
    34  H    8.488609   8.399291   9.848968  12.282771  12.910977
    35  H    3.954053   4.833527   4.807699   7.189418   7.862607
    36  H    4.169490   4.725453   5.247215   7.603181   8.521496
    37  H    7.531715   7.820580   8.699484  11.144850  11.663005
    38  H    8.025769   8.367411   9.177589  11.610256  12.327115
    39  H    6.813212   6.407752   8.179466  10.444776  10.761320
    40  H    8.234142   7.919445   9.619513  11.968420  12.374291
    41  H    7.197066   7.146192   8.470527  10.846273  11.184214
    42  H    2.161806   3.469962   2.602741   4.921589   5.671268
    43  H    4.398732   3.223635   5.768233   7.584623   8.185012
    44  H    2.644906   2.629862   2.056376   2.089618   2.900315
    45  H    4.524236   4.909276   3.313765   1.129015   2.156865
    46  H    4.063628   4.956529   2.602931   1.130230   2.143566
    47  H    4.206237   5.172198   2.967526   2.689012   2.156884
    48  H    7.579478   7.668258   6.536061   4.718474   3.443249
    49  H    6.282781   6.993392   5.261356   4.677198   3.428388
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418492   0.000000
    28  C    1.406077   2.804621   0.000000
    29  C    2.802669   1.389311   2.442411   0.000000
    30  C    2.420703   2.415036   1.403201   1.408144   0.000000
    31  H   10.314114   8.700665  10.963053   9.434188  10.549743
    32  H   12.184627  11.195704  12.965481  12.019326  12.879663
    33  H   13.205795  11.993138  14.082553  12.927645  13.943754
    34  H   13.966792  12.634125  14.705847  13.422110  14.441148
    35  H    9.148391   7.459681   9.964158   8.411354   9.623505
    36  H    9.739741   8.399269  10.718542   9.490287  10.595933
    37  H   12.827212  11.176142  13.484444  11.897771  13.042075
    38  H   13.542736  11.955853  14.340812  12.825322  13.997518
    39  H   11.610818  10.465397  12.147569  11.037123  11.869178
    40  H   13.288450  12.058069  13.867390  12.671282  13.567371
    41  H   12.182568  10.728399  12.717981  11.308854  12.299325
    42  H    6.981801   5.402766   7.891362   6.507397   7.675008
    43  H    8.801455   8.478579   9.634924   9.325612   9.870772
    44  H    3.566670   3.758239   4.769997   4.902385   5.320761
    45  H    2.629702   3.419376   4.026088   4.573702   4.809183
    46  H    3.324460   2.704122   4.493662   4.038193   4.766342
    47  H    3.415176   1.105532   3.910083   2.167145   3.422267
    48  H    2.178532   3.903540   1.098920   3.440883   2.179084
    49  H    3.901788   2.169712   3.433905   1.099157   2.173690
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911917   0.000000
    33  H    4.080641   2.376867   0.000000
    34  H    4.153638   2.609092   1.813472   0.000000
    35  H    2.411407   5.473916   5.153225   5.888806   0.000000
    36  H    3.118818   4.681363   4.134924   5.358397   1.830950
    37  H    2.525460   3.915593   3.107516   2.483783   4.251385
    38  H    3.680097   4.308917   2.457638   2.603932   4.577375
    39  H    3.435414   2.510995   4.315363   3.656698   5.610027
    40  H    4.120608   2.460478   3.619722   2.351105   6.357127
    41  H    2.586267   3.112092   3.859735   2.878950   4.972184
    42  H    4.212370   6.842520   6.962830   7.850962   2.282619
    43  H    5.397722   4.220266   6.005059   6.721468   5.893396
    44  H    7.722641   9.025030   9.985816  10.941989   6.558086
    45  H    9.587616  11.213302  11.935859  12.981386   8.044299
    46  H    8.705503  10.879177  11.351172  12.344268   6.947203
    47  H    7.900400  10.613348  11.247515  11.894168   6.533808
    48  H   11.911879  13.751975  14.964141  15.579344  10.984484
    49  H    9.306856  12.138214  12.990854  13.370879   8.373599
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.442648   0.000000
    38  H    4.219757   1.838452   0.000000
    39  H    5.617116   3.931305   5.242461   0.000000
    40  H    6.181510   3.396550   4.502116   1.812016   0.000000
    41  H    5.240172   2.326234   3.934503   1.814727   1.814805
    42  H    3.070641   6.428314   6.790300   6.865564   7.999387
    43  H    5.234755   7.071217   7.631301   4.580119   5.941991
    44  H    6.678495  10.136316  10.635413   8.933205  10.494023
    45  H    8.265863  11.984913  12.367097  11.172919  12.694289
    46  H    7.437561  11.062140  11.436663  10.764496  12.201580
    47  H    7.567114  10.329842  11.064443   9.937240  11.450363
    48  H   11.684616  14.436221  15.313382  12.912510  14.661038
    49  H    9.625263  11.705209  12.711166  11.005535  12.597908
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.686461   0.000000
    43  H    5.898556   5.722879   0.000000
    44  H    9.588997   4.505698   5.627040   0.000000
    45  H   11.671651   5.787257   7.946249   2.364771   0.000000
    46  H   10.987524   4.673141   8.170127   2.971241   1.834468
    47  H   10.047566   4.516214   8.232931   3.865170   3.760546
    48  H   13.575477   8.917120  10.261559   5.514469   4.718044
    49  H   11.147370   6.652088   9.750522   5.728444   5.545344
                   46         47         48         49
    46  H    0.000000
    47  H    2.548727   0.000000
    48  H    5.433648   5.008991   0.000000
    49  H    4.767333   2.509848   4.343205   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.278394    1.739242   -0.671537
      2          9           0        7.273221   -1.525788    2.643083
      3          8           0       -5.239474   -1.898739   -0.881996
      4          8           0       -4.025438    2.235384    0.689632
      5          8           0       -1.403999    3.006847    0.648953
      6          8           0        1.033347    2.389076   -0.076730
      7          8           0        1.881848   -1.487172   -1.591121
      8          7           0       -4.549009    0.033709    0.379292
      9          7           0       -1.939234   -0.378749   -0.724960
     10          7           0        2.784144    0.611918   -1.414401
     11          6           0       -4.194358   -1.282572   -0.115267
     12          6           0       -5.874114    0.207252    0.964721
     13          6           0       -6.951283   -0.535548    0.158462
     14          6           0       -3.006016   -1.269476   -1.118471
     15          6           0       -6.494558   -1.933031   -0.207838
     16          6           0       -3.661811    1.094252    0.325581
     17          6           0       -2.256308    0.853644   -0.120407
     18          6           0       -5.932160   -0.224107    2.431833
     19          6           0       -0.652591   -0.652628   -1.080490
     20          6           0       -1.258526    1.784877    0.085643
     21          6           0        0.397841    0.222522   -0.880539
     22          6           0        0.170123    1.525744   -0.288479
     23          6           0        1.735676   -0.274177   -1.295782
     24          6           0        4.110609    0.163872   -1.741403
     25          6           0        4.947864   -0.256089   -0.565153
     26          6           0        6.004201    0.546990   -0.089551
     27          6           0        4.692934   -1.479561    0.061361
     28          6           0        6.796722    0.124566    0.992355
     29          6           0        5.461229   -1.915497    1.133680
     30          6           0        6.517571   -1.109279    1.599540
     31          1           0       -3.965933   -1.950269    0.771316
     32          1           0       -6.113756    1.315664    0.925047
     33          1           0       -7.173921    0.040133   -0.777472
     34          1           0       -7.890064   -0.588700    0.765378
     35          1           0       -2.612668   -2.322249   -1.189600
     36          1           0       -3.398365   -0.963446   -2.132316
     37          1           0       -6.410066   -2.582449    0.704163
     38          1           0       -7.183164   -2.411066   -0.955010
     39          1           0       -5.175858    0.331814    3.036322
     40          1           0       -6.947203    0.007452    2.834995
     41          1           0       -5.743950   -1.318721    2.540095
     42          1           0       -0.462187   -1.645494   -1.547076
     43          1           0       -2.335195    3.194368    0.865169
     44          1           0        2.698845    1.520191   -1.010770
     45          1           0        4.627004    1.010315   -2.281351
     46          1           0        4.028447   -0.715908   -2.446142
     47          1           0        3.858265   -2.100360   -0.312989
     48          1           0        7.619983    0.754643    1.356868
     49          1           0        5.255396   -2.878847    1.621261
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3634137      0.0547662      0.0530025
 Standard basis: VSTO-6G (5D, 7F)
 There are   139 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   139 basis functions,   834 primitive gaussians,   139 cartesian basis functions
    79 alpha electrons       79 beta electrons
       nuclear repulsion energy      1594.0895630669 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   139 RedAO= F  NBF=   139
 NBsUse=   139 1.00D-04 NBFU=   139
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=983876.
 SCF Done:  E(RAM1) = -0.330550448611     A.U. after   10 cycles
             Convg  =    0.7570D-08             -V/T =  0.9991
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        9           0.000001351   -0.000000205   -0.000000698
      2        9          -0.000000032    0.000001217    0.000000610
      3        8           0.000001497   -0.000000189   -0.000001425
      4        8           0.000001335   -0.000001074   -0.000000596
      5        8           0.000003990    0.000003807   -0.000000264
      6        8           0.000001807   -0.000000924   -0.000000410
      7        8           0.000000364    0.000002578    0.000001136
      8        7          -0.000004349   -0.000005042   -0.000000279
      9        7           0.000002021    0.000001215   -0.000001742
     10        7          -0.000002700    0.000006142   -0.000000069
     11        6          -0.000000955    0.000005707    0.000002440
     12        6           0.000003237   -0.000001090    0.000000072
     13        6          -0.000003745    0.000001858   -0.000001437
     14        6           0.000001085    0.000000967   -0.000000220
     15        6          -0.000002236    0.000000799    0.000001564
     16        6          -0.000001272   -0.000000490   -0.000000119
     17        6          -0.000000462   -0.000000069   -0.000000253
     18        6           0.000000008   -0.000000562    0.000001081
     19        6          -0.000002752    0.000001858    0.000001083
     20        6           0.000001441   -0.000005364    0.000000913
     21        6           0.000000622   -0.000003341   -0.000000098
     22        6          -0.000001496    0.000001303   -0.000001823
     23        6           0.000003134   -0.000002781   -0.000000365
     24        6           0.000002696    0.000002523    0.000002037
     25        6           0.000004080   -0.000007229   -0.000003980
     26        6          -0.000008762    0.000004914   -0.000001549
     27        6           0.000002527    0.000002414    0.000006719
     28        6           0.000002464    0.000001839    0.000004878
     29        6          -0.000005272    0.000001115   -0.000004764
     30        6           0.000002353   -0.000005585   -0.000002651
     31        1           0.000000320   -0.000000864   -0.000000599
     32        1           0.000001065   -0.000000034   -0.000000468
     33        1           0.000000521    0.000000311   -0.000000192
     34        1           0.000000115   -0.000000331   -0.000000572
     35        1          -0.000000301    0.000000247   -0.000000228
     36        1          -0.000000354   -0.000000859   -0.000000033
     37        1           0.000000376    0.000000025   -0.000000358
     38        1           0.000000240    0.000000357    0.000000440
     39        1           0.000000312    0.000000014    0.000000984
     40        1          -0.000000269   -0.000000662    0.000000197
     41        1           0.000000176   -0.000000157    0.000000680
     42        1           0.000000697    0.000000659   -0.000000467
     43        1          -0.000005042    0.000001161    0.000001253
     44        1           0.000000506   -0.000004752    0.000001133
     45        1          -0.000000510   -0.000000272   -0.000000093
     46        1           0.000001074   -0.000001217    0.000000691
     47        1          -0.000001804   -0.000000372   -0.000001733
     48        1          -0.000000392   -0.000000238   -0.000000499
     49        1           0.000001289    0.000000674    0.000000074
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008762 RMS     0.000002308

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000006553 RMS     0.000001180
 Search for a local minimum.
 Step number  32 out of a maximum of  294
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
 DE= -8.38D-09 DEPred=-5.41D-09 R= 1.55D+00
 Trust test= 1.55D+00 RLast= 2.27D-03 DXMaxT set to 2.52D-01
     Eigenvalues ---    0.00085   0.00152   0.00165   0.00287   0.00395
     Eigenvalues ---    0.00602   0.00820   0.00926   0.01090   0.01138
     Eigenvalues ---    0.01283   0.01457   0.01566   0.01605   0.01627
     Eigenvalues ---    0.01717   0.01811   0.01922   0.02058   0.02116
     Eigenvalues ---    0.02151   0.02156   0.02157   0.02160   0.02182
     Eigenvalues ---    0.02214   0.02257   0.02408   0.02456   0.03111
     Eigenvalues ---    0.03426   0.03835   0.04036   0.04374   0.04482
     Eigenvalues ---    0.04817   0.04842   0.04985   0.05238   0.05353
     Eigenvalues ---    0.05498   0.05610   0.05760   0.05806   0.06025
     Eigenvalues ---    0.06039   0.06197   0.06378   0.06753   0.07992
     Eigenvalues ---    0.08164   0.08788   0.09579   0.10332   0.10579
     Eigenvalues ---    0.11680   0.12159   0.13576   0.15006   0.15416
     Eigenvalues ---    0.15565   0.15778   0.15940   0.15991   0.16005
     Eigenvalues ---    0.16030   0.16111   0.16280   0.17370   0.17898
     Eigenvalues ---    0.19820   0.20851   0.21690   0.22364   0.22630
     Eigenvalues ---    0.23504   0.23549   0.23833   0.24114   0.24551
     Eigenvalues ---    0.24714   0.24922   0.25031   0.25059   0.25125
     Eigenvalues ---    0.25250   0.25357   0.25479   0.27761   0.28260
     Eigenvalues ---    0.29339   0.30022   0.30564   0.32048   0.32606
     Eigenvalues ---    0.33305   0.33554   0.33698   0.33872   0.33921
     Eigenvalues ---    0.33941   0.33991   0.34138   0.34183   0.34223
     Eigenvalues ---    0.34242   0.34257   0.34306   0.34738   0.35200
     Eigenvalues ---    0.35300   0.35343   0.35453   0.35907   0.36425
     Eigenvalues ---    0.38387   0.39123   0.39483   0.40478   0.43077
     Eigenvalues ---    0.43352   0.43580   0.44077   0.45477   0.46503
     Eigenvalues ---    0.47531   0.48196   0.50231   0.50417   0.52326
     Eigenvalues ---    0.53529   0.56326   0.56897   0.58283   0.65477
     Eigenvalues ---    0.70694   0.74071   0.78550   0.91829   0.93966
     Eigenvalues ---    1.001821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.19518     -0.01731     -0.45343      0.23235      0.04320
 Iteration  1 RMS(Cart)=  0.00014429 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56011   0.00000   0.00000   0.00000   0.00000   2.56011
    R2        2.55880   0.00000   0.00000   0.00000   0.00000   2.55880
    R3        2.71214   0.00000   0.00000   0.00000   0.00001   2.71214
    R4        2.69304   0.00000   0.00000   0.00000   0.00000   2.69304
    R5        2.36551   0.00000   0.00000   0.00000   0.00000   2.36551
    R6        3.68733   0.00000   0.00002   0.00002   0.00004   3.68737
    R7        2.55756   0.00000   0.00000   0.00000   0.00001   2.55756
    R8        1.84095   0.00000   0.00000   0.00000  -0.00001   1.84094
    R9        2.34153   0.00000   0.00000   0.00000   0.00000   2.34153
   R10        3.96450   0.00000   0.00001  -0.00001   0.00000   3.96450
   R11        2.37531   0.00000   0.00000   0.00000   0.00000   2.37531
   R12        2.74040   0.00000  -0.00001  -0.00001  -0.00001   2.74039
   R13        2.75715   0.00000   0.00000   0.00000   0.00001   2.75716
   R14        2.61490   0.00000  -0.00001   0.00000   0.00000   2.61490
   R15        2.72951   0.00000   0.00000   0.00000   0.00000   2.72951
   R16        2.66231   0.00000   0.00000   0.00000   0.00000   2.66231
   R17        2.57507   0.00000   0.00000   0.00000   0.00000   2.57507
   R18        2.60379   0.00000  -0.00001   0.00000  -0.00001   2.60378
   R19        2.71699   0.00000   0.00000   0.00000   0.00000   2.71699
   R20        1.88514   0.00000  -0.00001   0.00000  -0.00001   1.88513
   R21        2.93896   0.00000  -0.00001   0.00000  -0.00001   2.93896
   R22        2.14134   0.00000   0.00000   0.00000   0.00000   2.14134
   R23        2.90434   0.00000   0.00000  -0.00001  -0.00001   2.90434
   R24        2.89187   0.00000  -0.00001   0.00000   0.00000   2.89187
   R25        2.14430   0.00000   0.00000   0.00000   0.00000   2.14430
   R26        2.86325   0.00000   0.00000   0.00000   0.00000   2.86325
   R27        2.11864   0.00000   0.00000   0.00000   0.00000   2.11864
   R28        2.11488   0.00000   0.00000   0.00000   0.00000   2.11488
   R29        2.12803   0.00000   0.00000   0.00000   0.00000   2.12803
   R30        2.13420   0.00000   0.00000   0.00000   0.00000   2.13420
   R31        2.12174   0.00000   0.00000   0.00000   0.00000   2.12174
   R32        2.12202   0.00000   0.00000   0.00000   0.00000   2.12202
   R33        2.82338   0.00000   0.00000   0.00000  -0.00001   2.82337
   R34        2.60838   0.00000   0.00000   0.00000   0.00000   2.60838
   R35        2.10977   0.00000   0.00000   0.00000   0.00000   2.10977
   R36        2.10979   0.00000   0.00000   0.00000   0.00000   2.10979
   R37        2.10882   0.00000   0.00000   0.00000   0.00000   2.10882
   R38        2.61116   0.00000   0.00000   0.00000   0.00000   2.61116
   R39        2.10409   0.00000   0.00000   0.00000   0.00000   2.10409
   R40        2.83343   0.00000   0.00001   0.00000   0.00000   2.83343
   R41        2.73898   0.00000   0.00000   0.00000   0.00000   2.73898
   R42        2.80861   0.00000   0.00000   0.00000  -0.00001   2.80860
   R43        2.84146   0.00000   0.00000   0.00001   0.00001   2.84147
   R44        2.13353   0.00000   0.00000   0.00000   0.00000   2.13353
   R45        2.13583   0.00000   0.00000   0.00000   0.00000   2.13583
   R46        2.66376   0.00001   0.00001   0.00000   0.00001   2.66377
   R47        2.64183   0.00000   0.00000   0.00000   0.00000   2.64183
   R48        2.65710   0.00000   0.00000  -0.00001  -0.00001   2.65709
   R49        2.62542   0.00000   0.00000   0.00001   0.00001   2.62543
   R50        2.08915   0.00000   0.00000   0.00000   0.00000   2.08915
   R51        2.65167   0.00000   0.00000   0.00001   0.00001   2.65167
   R52        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
   R53        2.66101   0.00000   0.00000  -0.00001   0.00000   2.66100
   R54        2.07711   0.00000   0.00000   0.00000   0.00000   2.07711
    A1        1.98115   0.00000  -0.00001   0.00001   0.00000   1.98115
    A2        1.94864   0.00000   0.00001   0.00000   0.00001   1.94865
    A3        2.05660   0.00000  -0.00001   0.00000  -0.00002   2.05658
    A4        2.12426   0.00000   0.00001   0.00000   0.00002   2.12427
    A5        2.10217   0.00000   0.00000   0.00000   0.00000   2.10218
    A6        2.08304   0.00000   0.00000   0.00001   0.00000   2.08304
    A7        2.09709   0.00000   0.00000  -0.00001  -0.00001   2.09709
    A8        2.09472   0.00000   0.00000   0.00000   0.00000   2.09472
    A9        2.11906   0.00000   0.00001  -0.00001   0.00000   2.11905
   A10        2.07788   0.00000   0.00003   0.00000   0.00003   2.07790
   A11        2.04276   0.00000   0.00001   0.00001   0.00002   2.04279
   A12        1.97555   0.00000  -0.00001   0.00000  -0.00001   1.97555
   A13        1.78792   0.00000  -0.00001   0.00000  -0.00001   1.78792
   A14        1.88789   0.00000   0.00000  -0.00001   0.00000   1.88788
   A15        1.98145   0.00000   0.00001   0.00001   0.00002   1.98147
   A16        1.89369   0.00000   0.00000   0.00000  -0.00001   1.89368
   A17        1.93438   0.00000   0.00000   0.00000   0.00000   1.93438
   A18        1.94825   0.00000   0.00000   0.00000   0.00001   1.94826
   A19        1.96665   0.00000  -0.00001   0.00000  -0.00001   1.96664
   A20        1.86917   0.00000   0.00002   0.00000   0.00002   1.86919
   A21        1.91783   0.00000  -0.00001   0.00000  -0.00001   1.91783
   A22        1.88152   0.00000   0.00000   0.00000  -0.00001   1.88151
   A23        1.87638   0.00000   0.00000   0.00000   0.00000   1.87638
   A24        1.94049   0.00000   0.00000   0.00001   0.00000   1.94049
   A25        1.90599   0.00000   0.00000   0.00000   0.00000   1.90599
   A26        1.90326   0.00000   0.00000   0.00000   0.00000   1.90326
   A27        1.90884   0.00000   0.00000   0.00000   0.00000   1.90884
   A28        1.91788   0.00000   0.00000  -0.00001  -0.00001   1.91787
   A29        1.88654   0.00000   0.00000   0.00000   0.00000   1.88654
   A30        1.97555   0.00000   0.00000   0.00000   0.00001   1.97555
   A31        1.91320   0.00000  -0.00001   0.00000  -0.00001   1.91319
   A32        1.91139   0.00000   0.00000   0.00000   0.00000   1.91140
   A33        1.87525   0.00000   0.00000   0.00000   0.00000   1.87525
   A34        1.89220   0.00000   0.00000   0.00000   0.00000   1.89220
   A35        1.89439   0.00000   0.00000   0.00000   0.00000   1.89439
   A36        1.93654   0.00000   0.00000   0.00001   0.00000   1.93654
   A37        1.90911   0.00000   0.00000   0.00000   0.00000   1.90911
   A38        1.80858   0.00000   0.00000   0.00000   0.00000   1.80858
   A39        1.93884   0.00000   0.00000   0.00000   0.00000   1.93884
   A40        1.94836   0.00000   0.00000  -0.00001  -0.00001   1.94835
   A41        1.91813   0.00000   0.00000   0.00000   0.00000   1.91813
   A42        2.09572   0.00000   0.00000   0.00000   0.00000   2.09572
   A43        2.10237   0.00000   0.00000   0.00000   0.00000   2.10237
   A44        2.08439   0.00000  -0.00001   0.00000  -0.00001   2.08438
   A45        2.07223   0.00000   0.00000   0.00000   0.00000   2.07223
   A46        2.08465   0.00000   0.00000   0.00000   0.00000   2.08465
   A47        2.12565   0.00000   0.00000   0.00000   0.00000   2.12565
   A48        1.93160   0.00000   0.00000   0.00000   0.00000   1.93160
   A49        1.89887   0.00000   0.00000   0.00000   0.00000   1.89887
   A50        1.94239   0.00000   0.00000   0.00000   0.00000   1.94239
   A51        1.89346   0.00000   0.00000   0.00000   0.00000   1.89346
   A52        1.89826   0.00000   0.00000   0.00000   0.00000   1.89826
   A53        1.89837   0.00000   0.00000   0.00000   0.00000   1.89837
   A54        2.15645   0.00000   0.00000   0.00000   0.00000   2.15646
   A55        2.03759   0.00000   0.00000  -0.00001   0.00000   2.03758
   A56        2.08911   0.00000  -0.00001   0.00001   0.00000   2.08910
   A57        2.20629   0.00000   0.00000   0.00000   0.00000   2.20630
   A58        1.94154   0.00000   0.00000  -0.00001  -0.00001   1.94154
   A59        2.13521   0.00000   0.00000   0.00000   0.00000   2.13522
   A60        2.10499   0.00000   0.00000   0.00000   0.00000   2.10499
   A61        2.01773   0.00000   0.00000   0.00000  -0.00001   2.01772
   A62        2.16041   0.00000   0.00001   0.00000   0.00001   2.16042
   A63        2.09525   0.00000  -0.00001   0.00000  -0.00001   2.09524
   A64        2.19793   0.00000   0.00001   0.00000   0.00001   2.19794
   A65        1.98998   0.00000   0.00000   0.00000   0.00000   1.98998
   A66        2.10817   0.00000  -0.00001   0.00000  -0.00001   2.10816
   A67        2.08614   0.00000   0.00000   0.00000   0.00000   2.08614
   A68        2.08758   0.00000   0.00001   0.00000   0.00001   2.08759
   A69        2.00736   0.00000  -0.00001   0.00000   0.00000   2.00736
   A70        1.87247   0.00000   0.00001   0.00000   0.00001   1.87248
   A71        1.89370   0.00000   0.00000  -0.00001  -0.00001   1.89369
   A72        1.90586   0.00000   0.00000   0.00000   0.00000   1.90586
   A73        1.88688   0.00000   0.00000   0.00000   0.00000   1.88688
   A74        1.89508   0.00000   0.00000   0.00000   0.00000   1.89508
   A75        2.12010   0.00000  -0.00001   0.00000  -0.00001   2.12009
   A76        2.08687   0.00000   0.00001   0.00001   0.00001   2.08688
   A77        2.07607   0.00000   0.00000   0.00000   0.00000   2.07606
   A78        2.10379   0.00000   0.00000  -0.00001   0.00000   2.10378
   A79        2.07243   0.00000   0.00000   0.00001   0.00000   2.07244
   A80        2.10696   0.00000   0.00000   0.00000   0.00000   2.10696
   A81        2.11725   0.00000   0.00000   0.00000   0.00000   2.11726
   A82        2.06845   0.00000   0.00000   0.00001   0.00001   2.06846
   A83        2.09748   0.00000   0.00000  -0.00001  -0.00001   2.09747
   A84        2.07715   0.00000   0.00000   0.00000   0.00000   2.07715
   A85        2.10044   0.00000   0.00000   0.00000   0.00000   2.10044
   A86        2.10559   0.00000   0.00000  -0.00001   0.00000   2.10559
   A87        2.08351   0.00000   0.00000   0.00000   0.00000   2.08351
   A88        2.11044   0.00000   0.00000   0.00000   0.00000   2.11044
   A89        2.08923   0.00000   0.00000   0.00001   0.00000   2.08924
   A90        2.08626   0.00000   0.00000  -0.00001   0.00000   2.08626
   A91        2.09150   0.00000   0.00000   0.00001   0.00000   2.09151
   A92        2.10542   0.00000   0.00000   0.00000   0.00000   2.10542
    D1       -0.91801   0.00000  -0.00004   0.00001  -0.00003  -0.91804
    D2       -3.05835   0.00000  -0.00005   0.00000  -0.00005  -3.05840
    D3        1.18090   0.00000  -0.00005   0.00000  -0.00005   1.18086
    D4        1.01982   0.00000   0.00001  -0.00002  -0.00001   1.01981
    D5       -1.12519   0.00000   0.00002  -0.00003  -0.00001  -1.12519
    D6        3.11308   0.00000   0.00001  -0.00003  -0.00001   3.11306
    D7       -0.05301   0.00000  -0.00005   0.00000  -0.00006  -0.05306
    D8        3.10586   0.00000  -0.00005   0.00001  -0.00004   3.10583
    D9        0.77660   0.00000   0.00004   0.00000   0.00005   0.77664
   D10        2.80538   0.00000   0.00004   0.00001   0.00005   2.80543
   D11       -1.31901   0.00000   0.00005   0.00001   0.00006  -1.31895
   D12       -2.38421   0.00000   0.00015   0.00002   0.00017  -2.38404
   D13       -0.35542   0.00000   0.00015   0.00003   0.00018  -0.35525
   D14        1.80337   0.00000   0.00016   0.00003   0.00019   1.80356
   D15       -0.71953   0.00000  -0.00003  -0.00001  -0.00003  -0.71956
   D16        1.44834   0.00000  -0.00004   0.00000  -0.00004   1.44829
   D17       -2.77513   0.00000  -0.00003  -0.00001  -0.00004  -2.77517
   D18        2.44102   0.00000  -0.00013  -0.00002  -0.00016   2.44087
   D19       -1.67429   0.00000  -0.00015  -0.00002  -0.00017  -1.67446
   D20        0.38542   0.00000  -0.00014  -0.00002  -0.00016   0.38526
   D21        3.06943   0.00000  -0.00011   0.00000  -0.00011   3.06932
   D22       -0.11231   0.00000  -0.00013  -0.00001  -0.00013  -0.11245
   D23       -0.09187   0.00000   0.00000   0.00002   0.00002  -0.09185
   D24        3.00957   0.00000  -0.00002   0.00001   0.00000   3.00957
   D25       -0.65703   0.00000  -0.00003   0.00001  -0.00002  -0.65705
   D26       -2.75018   0.00000  -0.00003   0.00001  -0.00002  -2.75019
   D27        1.45646   0.00000  -0.00003   0.00002  -0.00001   1.45645
   D28        2.62288   0.00000   0.00005   0.00001   0.00005   2.62293
   D29        0.52973   0.00000   0.00005   0.00001   0.00006   0.52979
   D30       -1.54682   0.00000   0.00005   0.00001   0.00006  -1.54676
   D31        0.19569   0.00000   0.00006   0.00002   0.00007   0.19577
   D32       -2.98416   0.00000   0.00005   0.00000   0.00006  -2.98411
   D33       -3.08402   0.00000  -0.00002   0.00002   0.00000  -3.08403
   D34        0.01931   0.00000  -0.00003   0.00001  -0.00002   0.01929
   D35        3.00441   0.00000  -0.00004   0.00000  -0.00003   3.00437
   D36       -0.14708   0.00000  -0.00004   0.00000  -0.00004  -0.14712
   D37        0.00206   0.00000   0.00004   0.00000   0.00004   0.00210
   D38        3.13376   0.00000   0.00004   0.00000   0.00004   3.13380
   D39       -0.11569   0.00000   0.00005   0.00000   0.00005  -0.11564
   D40        3.08102   0.00000   0.00002  -0.00001   0.00001   3.08103
   D41       -2.93549   0.00000  -0.00010  -0.00003  -0.00013  -2.93562
   D42        0.26122   0.00000  -0.00013  -0.00003  -0.00016   0.26105
   D43       -1.51435   0.00000  -0.00008   0.00004  -0.00004  -1.51439
   D44        2.64507   0.00000  -0.00009   0.00004  -0.00004   2.64503
   D45        0.60077   0.00000  -0.00009   0.00005  -0.00005   0.60073
   D46        1.31163   0.00000   0.00007   0.00006   0.00013   1.31176
   D47       -0.81213   0.00000   0.00007   0.00006   0.00013  -0.81200
   D48       -2.85643   0.00000   0.00006   0.00006   0.00013  -2.85631
   D49        2.86417   0.00000  -0.00008  -0.00002  -0.00010   2.86407
   D50       -1.30432   0.00000  -0.00008  -0.00003  -0.00011  -1.30442
   D51        0.73987   0.00000  -0.00008  -0.00003  -0.00011   0.73976
   D52        0.72782   0.00000  -0.00007  -0.00003  -0.00010   0.72772
   D53        2.84252   0.00000  -0.00007  -0.00003  -0.00011   2.84241
   D54       -1.39648   0.00000  -0.00007  -0.00004  -0.00011  -1.39658
   D55       -1.40863   0.00000  -0.00008  -0.00003  -0.00011  -1.40874
   D56        0.70607   0.00000  -0.00008  -0.00003  -0.00012   0.70596
   D57        2.75027   0.00000  -0.00008  -0.00004  -0.00012   2.75015
   D58        0.78421   0.00000   0.00000  -0.00001   0.00000   0.78421
   D59       -1.32364   0.00000   0.00000  -0.00001  -0.00001  -1.32365
   D60        2.90155   0.00000   0.00000  -0.00001  -0.00001   2.90154
   D61       -1.41083   0.00000   0.00002  -0.00001   0.00001  -1.41082
   D62        2.76450   0.00000   0.00002  -0.00001   0.00000   2.76451
   D63        0.70651   0.00000   0.00001  -0.00001   0.00000   0.70651
   D64        2.83238   0.00000   0.00002  -0.00001   0.00002   2.83239
   D65        0.72453   0.00000   0.00002  -0.00001   0.00001   0.72453
   D66       -1.33347   0.00000   0.00002  -0.00001   0.00001  -1.33346
   D67        0.98830   0.00000   0.00005   0.00001   0.00006   0.98836
   D68        3.06710   0.00000   0.00005   0.00001   0.00006   3.06717
   D69       -1.12468   0.00000   0.00005   0.00001   0.00006  -1.12462
   D70       -3.11036   0.00000   0.00004   0.00002   0.00005  -3.11031
   D71       -1.03156   0.00000   0.00004   0.00002   0.00006  -1.03150
   D72        1.05985   0.00000   0.00004   0.00001   0.00005   1.05990
   D73       -1.06718   0.00000   0.00003   0.00001   0.00005  -1.06713
   D74        1.01163   0.00000   0.00003   0.00001   0.00005   1.01168
   D75        3.10304   0.00000   0.00003   0.00001   0.00005   3.10308
   D76       -0.94514   0.00000   0.00000   0.00002   0.00003  -0.94512
   D77        1.18260   0.00000   0.00000   0.00003   0.00003   1.18263
   D78       -2.95294   0.00000   0.00000   0.00002   0.00002  -2.95291
   D79        1.16103   0.00000   0.00000   0.00003   0.00003   1.16107
   D80       -2.99441   0.00000   0.00000   0.00004   0.00004  -2.99438
   D81       -0.84676   0.00000   0.00000   0.00003   0.00003  -0.84673
   D82       -3.05391   0.00000   0.00001   0.00002   0.00003  -3.05388
   D83       -0.92617   0.00000   0.00000   0.00003   0.00003  -0.92613
   D84        1.22148   0.00000   0.00001   0.00002   0.00003   1.22151
   D85       -2.96371   0.00000   0.00000  -0.00002  -0.00002  -2.96373
   D86        0.21709   0.00000   0.00001  -0.00001  -0.00001   0.21708
   D87        0.21819   0.00000   0.00002  -0.00002   0.00000   0.21819
   D88       -2.88420   0.00000   0.00002  -0.00001   0.00002  -2.88418
   D89        3.14002   0.00000  -0.00001   0.00000  -0.00001   3.14001
   D90       -0.02063   0.00000  -0.00002  -0.00001  -0.00004  -0.02066
   D91       -0.04105   0.00000  -0.00002  -0.00001  -0.00003  -0.04107
   D92        3.08149   0.00000  -0.00003  -0.00002  -0.00005   3.08144
   D93       -0.02216   0.00000  -0.00001   0.00000  -0.00001  -0.02216
   D94        3.10866   0.00000   0.00000   0.00000   0.00000   3.10866
   D95        3.12960   0.00000  -0.00001   0.00001   0.00000   3.12961
   D96       -0.02277   0.00000   0.00000   0.00001   0.00001  -0.02276
   D97       -0.00862   0.00000   0.00003   0.00000   0.00004  -0.00859
   D98        3.12663   0.00000   0.00004   0.00000   0.00005   3.12668
   D99       -3.13376   0.00000   0.00004   0.00002   0.00005  -3.13370
   D100       0.00150   0.00000   0.00005   0.00002   0.00007   0.00157
   D101      -3.12897   0.00000  -0.00002  -0.00001  -0.00003  -3.12900
   D102       0.01940   0.00000  -0.00004  -0.00001  -0.00005   0.01935
   D103       0.02431   0.00000  -0.00003  -0.00001  -0.00004   0.02427
   D104      -3.11050   0.00000  -0.00005  -0.00001  -0.00006  -3.11056
   D105      -0.19491   0.00000   0.00011   0.00006   0.00017  -0.19474
   D106       2.89227   0.00000   0.00014   0.00007   0.00021   2.89248
   D107       2.93552   0.00000   0.00012   0.00006   0.00018   2.93571
   D108      -0.26049   0.00000   0.00015   0.00007   0.00022  -0.26027
   D109      -1.85449   0.00000  -0.00005   0.00007   0.00002  -1.85448
   D110       1.30624   0.00000  -0.00006   0.00006   0.00000   1.30624
   D111       0.25107   0.00000  -0.00004   0.00007   0.00003   0.25110
   D112      -2.87138   0.00000  -0.00005   0.00006   0.00001  -2.87137
   D113       2.30986   0.00000  -0.00004   0.00007   0.00003   2.30989
   D114      -0.81259   0.00000  -0.00005   0.00006   0.00001  -0.81258
   D115       0.02056   0.00000   0.00001   0.00000   0.00001   0.02057
   D116      -3.11588   0.00000   0.00000  -0.00001  -0.00001  -3.11590
   D117      -3.14006   0.00000   0.00002   0.00001   0.00002  -3.14004
   D118       0.00668   0.00000   0.00001   0.00000   0.00000   0.00669
   D119       3.11871   0.00000   0.00000   0.00002   0.00002   3.11873
   D120      -0.02603   0.00000   0.00000   0.00001   0.00002  -0.02601
   D121      -0.00423   0.00000   0.00000   0.00001   0.00000  -0.00423
   D122       3.13422   0.00000   0.00000   0.00000   0.00000   3.13422
   D123       3.14141   0.00000  -0.00001  -0.00001  -0.00002   3.14138
   D124       0.00293   0.00000  -0.00001  -0.00001  -0.00002   0.00291
   D125      -0.00525   0.00000   0.00000   0.00000   0.00000  -0.00525
   D126       3.13946   0.00000   0.00000   0.00000   0.00000   3.13946
   D127       0.00038   0.00000   0.00000  -0.00001  -0.00001   0.00037
   D128      -3.14113   0.00000  -0.00001  -0.00001  -0.00002  -3.14116
   D129      -3.13802   0.00000   0.00000   0.00000  -0.00001  -3.13802
   D130       0.00366   0.00000  -0.00001  -0.00001  -0.00002   0.00363
   D131      -3.14043   0.00000   0.00001   0.00000   0.00001  -3.14042
   D132       0.00131   0.00000  -0.00001   0.00000   0.00000   0.00131
   D133      -0.00196   0.00000   0.00001   0.00000   0.00001  -0.00195
   D134       3.13978   0.00000  -0.00001   0.00000  -0.00001   3.13978
   D135      -3.14033   0.00000  -0.00001   0.00000  -0.00001  -3.14034
   D136       0.00111   0.00000   0.00001   0.00000   0.00001   0.00112
   D137       0.00118   0.00000   0.00000   0.00001   0.00001   0.00119
   D138      -3.14057   0.00000   0.00001   0.00001   0.00003  -3.14054
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000921     0.001800     YES
 RMS     Displacement     0.000144     0.001200     YES
 Predicted change in Energy=-1.247224D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,26)                 1.3548         -DE/DX =    0.0                 !
 ! R2    R(2,30)                 1.3541         -DE/DX =    0.0                 !
 ! R3    R(3,11)                 1.4352         -DE/DX =    0.0                 !
 ! R4    R(3,15)                 1.4251         -DE/DX =    0.0                 !
 ! R5    R(4,16)                 1.2518         -DE/DX =    0.0                 !
 ! R6    R(4,43)                 1.9513         -DE/DX =    0.0                 !
 ! R7    R(5,20)                 1.3534         -DE/DX =    0.0                 !
 ! R8    R(5,43)                 0.9742         -DE/DX =    0.0                 !
 ! R9    R(6,22)                 1.2391         -DE/DX =    0.0                 !
 ! R10   R(6,44)                 2.0979         -DE/DX =    0.0                 !
 ! R11   R(7,23)                 1.257          -DE/DX =    0.0                 !
 ! R12   R(8,11)                 1.4502         -DE/DX =    0.0                 !
 ! R13   R(8,12)                 1.459          -DE/DX =    0.0                 !
 ! R14   R(8,16)                 1.3837         -DE/DX =    0.0                 !
 ! R15   R(9,14)                 1.4444         -DE/DX =    0.0                 !
 ! R16   R(9,17)                 1.4088         -DE/DX =    0.0                 !
 ! R17   R(9,19)                 1.3627         -DE/DX =    0.0                 !
 ! R18   R(10,23)                1.3779         -DE/DX =    0.0                 !
 ! R19   R(10,24)                1.4378         -DE/DX =    0.0                 !
 ! R20   R(10,44)                0.9976         -DE/DX =    0.0                 !
 ! R21   R(11,14)                1.5552         -DE/DX =    0.0                 !
 ! R22   R(11,31)                1.1331         -DE/DX =    0.0                 !
 ! R23   R(12,13)                1.5369         -DE/DX =    0.0                 !
 ! R24   R(12,18)                1.5303         -DE/DX =    0.0                 !
 ! R25   R(12,32)                1.1347         -DE/DX =    0.0                 !
 ! R26   R(13,15)                1.5152         -DE/DX =    0.0                 !
 ! R27   R(13,33)                1.1211         -DE/DX =    0.0                 !
 ! R28   R(13,34)                1.1191         -DE/DX =    0.0                 !
 ! R29   R(14,35)                1.1261         -DE/DX =    0.0                 !
 ! R30   R(14,36)                1.1294         -DE/DX =    0.0                 !
 ! R31   R(15,37)                1.1228         -DE/DX =    0.0                 !
 ! R32   R(15,38)                1.1229         -DE/DX =    0.0                 !
 ! R33   R(16,17)                1.4941         -DE/DX =    0.0                 !
 ! R34   R(17,20)                1.3803         -DE/DX =    0.0                 !
 ! R35   R(18,39)                1.1164         -DE/DX =    0.0                 !
 ! R36   R(18,40)                1.1165         -DE/DX =    0.0                 !
 ! R37   R(18,41)                1.1159         -DE/DX =    0.0                 !
 ! R38   R(19,21)                1.3818         -DE/DX =    0.0                 !
 ! R39   R(19,42)                1.1134         -DE/DX =    0.0                 !
 ! R40   R(20,22)                1.4994         -DE/DX =    0.0                 !
 ! R41   R(21,22)                1.4494         -DE/DX =    0.0                 !
 ! R42   R(21,23)                1.4863         -DE/DX =    0.0                 !
 ! R43   R(24,25)                1.5036         -DE/DX =    0.0                 !
 ! R44   R(24,45)                1.129          -DE/DX =    0.0                 !
 ! R45   R(24,46)                1.1302         -DE/DX =    0.0                 !
 ! R46   R(25,26)                1.4096         -DE/DX =    0.0                 !
 ! R47   R(25,27)                1.398          -DE/DX =    0.0                 !
 ! R48   R(26,28)                1.4061         -DE/DX =    0.0                 !
 ! R49   R(27,29)                1.3893         -DE/DX =    0.0                 !
 ! R50   R(27,47)                1.1055         -DE/DX =    0.0                 !
 ! R51   R(28,30)                1.4032         -DE/DX =    0.0                 !
 ! R52   R(28,48)                1.0989         -DE/DX =    0.0                 !
 ! R53   R(29,30)                1.4081         -DE/DX =    0.0                 !
 ! R54   R(29,49)                1.0992         -DE/DX =    0.0                 !
 ! A1    A(11,3,15)            113.5116         -DE/DX =    0.0                 !
 ! A2    A(20,5,43)            111.6489         -DE/DX =    0.0                 !
 ! A3    A(11,8,12)            117.8344         -DE/DX =    0.0                 !
 ! A4    A(11,8,16)            121.7109         -DE/DX =    0.0                 !
 ! A5    A(12,8,16)            120.4456         -DE/DX =    0.0                 !
 ! A6    A(14,9,17)            119.3493         -DE/DX =    0.0                 !
 ! A7    A(14,9,19)            120.1547         -DE/DX =    0.0                 !
 ! A8    A(17,9,19)            120.0186         -DE/DX =    0.0                 !
 ! A9    A(23,10,24)           121.4129         -DE/DX =    0.0                 !
 ! A10   A(23,10,44)           119.0535         -DE/DX =    0.0                 !
 ! A11   A(24,10,44)           117.0418         -DE/DX =    0.0                 !
 ! A12   A(3,11,8)             113.1908         -DE/DX =    0.0                 !
 ! A13   A(3,11,14)            102.4403         -DE/DX =    0.0                 !
 ! A14   A(3,11,31)            108.168          -DE/DX =    0.0                 !
 ! A15   A(8,11,14)            113.5288         -DE/DX =    0.0                 !
 ! A16   A(8,11,31)            108.5004         -DE/DX =    0.0                 !
 ! A17   A(14,11,31)           110.8317         -DE/DX =    0.0                 !
 ! A18   A(8,12,13)            111.6266         -DE/DX =    0.0                 !
 ! A19   A(8,12,18)            112.6809         -DE/DX =    0.0                 !
 ! A20   A(8,12,32)            107.0955         -DE/DX =    0.0                 !
 ! A21   A(13,12,18)           109.8838         -DE/DX =    0.0                 !
 ! A22   A(13,12,32)           107.8029         -DE/DX =    0.0                 !
 ! A23   A(18,12,32)           107.5087         -DE/DX =    0.0                 !
 ! A24   A(12,13,15)           111.1817         -DE/DX =    0.0                 !
 ! A25   A(12,13,33)           109.205          -DE/DX =    0.0                 !
 ! A26   A(12,13,34)           109.049          -DE/DX =    0.0                 !
 ! A27   A(15,13,33)           109.3682         -DE/DX =    0.0                 !
 ! A28   A(15,13,34)           109.8863         -DE/DX =    0.0                 !
 ! A29   A(33,13,34)           108.0911         -DE/DX =    0.0                 !
 ! A30   A(9,14,11)            113.1905         -DE/DX =    0.0                 !
 ! A31   A(9,14,35)            109.618          -DE/DX =    0.0                 !
 ! A32   A(9,14,36)            109.5148         -DE/DX =    0.0                 !
 ! A33   A(11,14,35)           107.4438         -DE/DX =    0.0                 !
 ! A34   A(11,14,36)           108.4151         -DE/DX =    0.0                 !
 ! A35   A(35,14,36)           108.5405         -DE/DX =    0.0                 !
 ! A36   A(3,15,13)            110.9556         -DE/DX =    0.0                 !
 ! A37   A(3,15,37)            109.3839         -DE/DX =    0.0                 !
 ! A38   A(3,15,38)            103.6238         -DE/DX =    0.0                 !
 ! A39   A(13,15,37)           111.0874         -DE/DX =    0.0                 !
 ! A40   A(13,15,38)           111.6325         -DE/DX =    0.0                 !
 ! A41   A(37,15,38)           109.9005         -DE/DX =    0.0                 !
 ! A42   A(4,16,8)             120.0759         -DE/DX =    0.0                 !
 ! A43   A(4,16,17)            120.457          -DE/DX =    0.0                 !
 ! A44   A(8,16,17)            119.4267         -DE/DX =    0.0                 !
 ! A45   A(9,17,16)            118.7303         -DE/DX =    0.0                 !
 ! A46   A(9,17,20)            119.4415         -DE/DX =    0.0                 !
 ! A47   A(16,17,20)           121.7905         -DE/DX =    0.0                 !
 ! A48   A(12,18,39)           110.6726         -DE/DX =    0.0                 !
 ! A49   A(12,18,40)           108.7971         -DE/DX =    0.0                 !
 ! A50   A(12,18,41)           111.2906         -DE/DX =    0.0                 !
 ! A51   A(39,18,40)           108.4872         -DE/DX =    0.0                 !
 ! A52   A(39,18,41)           108.7624         -DE/DX =    0.0                 !
 ! A53   A(40,18,41)           108.7685         -DE/DX =    0.0                 !
 ! A54   A(9,19,21)            123.5556         -DE/DX =    0.0                 !
 ! A55   A(9,19,42)            116.7451         -DE/DX =    0.0                 !
 ! A56   A(21,19,42)           119.6969         -DE/DX =    0.0                 !
 ! A57   A(5,20,17)            126.4113         -DE/DX =    0.0                 !
 ! A58   A(5,20,22)            111.2423         -DE/DX =    0.0                 !
 ! A59   A(17,20,22)           122.3388         -DE/DX =    0.0                 !
 ! A60   A(19,21,22)           120.6073         -DE/DX =    0.0                 !
 ! A61   A(19,21,23)           115.6074         -DE/DX =    0.0                 !
 ! A62   A(22,21,23)           123.7823         -DE/DX =    0.0                 !
 ! A63   A(6,22,20)            120.0489         -DE/DX =    0.0                 !
 ! A64   A(6,22,21)            125.9323         -DE/DX =    0.0                 !
 ! A65   A(20,22,21)           114.0177         -DE/DX =    0.0                 !
 ! A66   A(7,23,10)            120.7893         -DE/DX =    0.0                 !
 ! A67   A(7,23,21)            119.5268         -DE/DX =    0.0                 !
 ! A68   A(10,23,21)           119.6092         -DE/DX =    0.0                 !
 ! A69   A(10,24,25)           115.0135         -DE/DX =    0.0                 !
 ! A70   A(10,24,45)           107.2844         -DE/DX =    0.0                 !
 ! A71   A(10,24,46)           108.5009         -DE/DX =    0.0                 !
 ! A72   A(25,24,45)           109.1979         -DE/DX =    0.0                 !
 ! A73   A(25,24,46)           108.1101         -DE/DX =    0.0                 !
 ! A74   A(45,24,46)           108.5802         -DE/DX =    0.0                 !
 ! A75   A(24,25,26)           121.4726         -DE/DX =    0.0                 !
 ! A76   A(24,25,27)           119.5687         -DE/DX =    0.0                 !
 ! A77   A(26,25,27)           118.9498         -DE/DX =    0.0                 !
 ! A78   A(1,26,25)            120.538          -DE/DX =    0.0                 !
 ! A79   A(1,26,28)            118.7417         -DE/DX =    0.0                 !
 ! A80   A(25,26,28)           120.7197         -DE/DX =    0.0                 !
 ! A81   A(25,27,29)           121.3097         -DE/DX =    0.0                 !
 ! A82   A(25,27,47)           118.5132         -DE/DX =    0.0                 !
 ! A83   A(29,27,47)           120.1768         -DE/DX =    0.0                 !
 ! A84   A(26,28,30)           119.0118         -DE/DX =    0.0                 !
 ! A85   A(26,28,48)           120.3465         -DE/DX =    0.0                 !
 ! A86   A(30,28,48)           120.6415         -DE/DX =    0.0                 !
 ! A87   A(27,29,30)           119.3762         -DE/DX =    0.0                 !
 ! A88   A(27,29,49)           120.9195         -DE/DX =    0.0                 !
 ! A89   A(30,29,49)           119.7043         -DE/DX =    0.0                 !
 ! A90   A(2,30,28)            119.5339         -DE/DX =    0.0                 !
 ! A91   A(2,30,29)            119.8342         -DE/DX =    0.0                 !
 ! A92   A(28,30,29)           120.6318         -DE/DX =    0.0                 !
 ! D1    D(15,3,11,8)          -52.5979         -DE/DX =    0.0                 !
 ! D2    D(15,3,11,14)        -175.2308         -DE/DX =    0.0                 !
 ! D3    D(15,3,11,31)          67.6608         -DE/DX =    0.0                 !
 ! D4    D(11,3,15,13)          58.4314         -DE/DX =    0.0                 !
 ! D5    D(11,3,15,37)         -64.4684         -DE/DX =    0.0                 !
 ! D6    D(11,3,15,38)         178.3661         -DE/DX =    0.0                 !
 ! D7    D(43,5,20,17)          -3.037          -DE/DX =    0.0                 !
 ! D8    D(43,5,20,22)         177.9529         -DE/DX =    0.0                 !
 ! D9    D(12,8,11,3)           44.4957         -DE/DX =    0.0                 !
 ! D10   D(12,8,11,14)         160.7366         -DE/DX =    0.0                 !
 ! D11   D(12,8,11,31)         -75.5735         -DE/DX =    0.0                 !
 ! D12   D(16,8,11,3)         -136.6052         -DE/DX =    0.0                 !
 ! D13   D(16,8,11,14)         -20.3643         -DE/DX =    0.0                 !
 ! D14   D(16,8,11,31)         103.3256         -DE/DX =    0.0                 !
 ! D15   D(11,8,12,13)         -41.2261         -DE/DX =    0.0                 !
 ! D16   D(11,8,12,18)          82.9837         -DE/DX =    0.0                 !
 ! D17   D(11,8,12,32)        -159.0033         -DE/DX =    0.0                 !
 ! D18   D(16,8,12,13)         139.8602         -DE/DX =    0.0                 !
 ! D19   D(16,8,12,18)         -95.93           -DE/DX =    0.0                 !
 ! D20   D(16,8,12,32)          22.083          -DE/DX =    0.0                 !
 ! D21   D(11,8,16,4)          175.8655         -DE/DX =    0.0                 !
 ! D22   D(11,8,16,17)          -6.4351         -DE/DX =    0.0                 !
 ! D23   D(12,8,16,4)           -5.2637         -DE/DX =    0.0                 !
 ! D24   D(12,8,16,17)         172.4357         -DE/DX =    0.0                 !
 ! D25   D(17,9,14,11)         -37.6451         -DE/DX =    0.0                 !
 ! D26   D(17,9,14,35)        -157.5734         -DE/DX =    0.0                 !
 ! D27   D(17,9,14,36)          83.4489         -DE/DX =    0.0                 !
 ! D28   D(19,9,14,11)         150.2797         -DE/DX =    0.0                 !
 ! D29   D(19,9,14,35)          30.3514         -DE/DX =    0.0                 !
 ! D30   D(19,9,14,36)         -88.6263         -DE/DX =    0.0                 !
 ! D31   D(14,9,17,16)          11.2125         -DE/DX =    0.0                 !
 ! D32   D(14,9,17,20)        -170.98           -DE/DX =    0.0                 !
 ! D33   D(19,9,17,16)        -176.7014         -DE/DX =    0.0                 !
 ! D34   D(19,9,17,20)           1.1062         -DE/DX =    0.0                 !
 ! D35   D(14,9,19,21)         172.1398         -DE/DX =    0.0                 !
 ! D36   D(14,9,19,42)          -8.4269         -DE/DX =    0.0                 !
 ! D37   D(17,9,19,21)           0.1179         -DE/DX =    0.0                 !
 ! D38   D(17,9,19,42)         179.5512         -DE/DX =    0.0                 !
 ! D39   D(24,10,23,7)          -6.6284         -DE/DX =    0.0                 !
 ! D40   D(24,10,23,21)        176.5296         -DE/DX =    0.0                 !
 ! D41   D(44,10,23,7)        -168.1914         -DE/DX =    0.0                 !
 ! D42   D(44,10,23,21)         14.9666         -DE/DX =    0.0                 !
 ! D43   D(23,10,24,25)        -86.7656         -DE/DX =    0.0                 !
 ! D44   D(23,10,24,45)        151.5516         -DE/DX =    0.0                 !
 ! D45   D(23,10,24,46)         34.4218         -DE/DX =    0.0                 !
 ! D46   D(44,10,24,25)         75.151          -DE/DX =    0.0                 !
 ! D47   D(44,10,24,45)        -46.5318         -DE/DX =    0.0                 !
 ! D48   D(44,10,24,46)       -163.6616         -DE/DX =    0.0                 !
 ! D49   D(3,11,14,9)          164.1047         -DE/DX =    0.0                 !
 ! D50   D(3,11,14,35)         -74.7319         -DE/DX =    0.0                 !
 ! D51   D(3,11,14,36)          42.3917         -DE/DX =    0.0                 !
 ! D52   D(8,11,14,9)           41.7009         -DE/DX =    0.0                 !
 ! D53   D(8,11,14,35)         162.8643         -DE/DX =    0.0                 !
 ! D54   D(8,11,14,36)         -80.0121         -DE/DX =    0.0                 !
 ! D55   D(31,11,14,9)         -80.7084         -DE/DX =    0.0                 !
 ! D56   D(31,11,14,35)         40.4551         -DE/DX =    0.0                 !
 ! D57   D(31,11,14,36)        157.5786         -DE/DX =    0.0                 !
 ! D58   D(8,12,13,15)          44.9321         -DE/DX =    0.0                 !
 ! D59   D(8,12,13,33)         -75.839          -DE/DX =    0.0                 !
 ! D60   D(8,12,13,34)         166.2466         -DE/DX =    0.0                 !
 ! D61   D(18,12,13,15)        -80.8345         -DE/DX =    0.0                 !
 ! D62   D(18,12,13,33)        158.3944         -DE/DX =    0.0                 !
 ! D63   D(18,12,13,34)         40.4799         -DE/DX =    0.0                 !
 ! D64   D(32,12,13,15)        162.2834         -DE/DX =    0.0                 !
 ! D65   D(32,12,13,33)         41.5123         -DE/DX =    0.0                 !
 ! D66   D(32,12,13,34)        -76.4021         -DE/DX =    0.0                 !
 ! D67   D(8,12,18,39)          56.6252         -DE/DX =    0.0                 !
 ! D68   D(8,12,18,40)         175.732          -DE/DX =    0.0                 !
 ! D69   D(8,12,18,41)         -64.4393         -DE/DX =    0.0                 !
 ! D70   D(13,12,18,39)       -178.2107         -DE/DX =    0.0                 !
 ! D71   D(13,12,18,40)        -59.1039         -DE/DX =    0.0                 !
 ! D72   D(13,12,18,41)         60.7248         -DE/DX =    0.0                 !
 ! D73   D(32,12,18,39)        -61.1446         -DE/DX =    0.0                 !
 ! D74   D(32,12,18,40)         57.9622         -DE/DX =    0.0                 !
 ! D75   D(32,12,18,41)        177.7909         -DE/DX =    0.0                 !
 ! D76   D(12,13,15,3)         -54.1527         -DE/DX =    0.0                 !
 ! D77   D(12,13,15,37)         67.7578         -DE/DX =    0.0                 !
 ! D78   D(12,13,15,38)       -169.191          -DE/DX =    0.0                 !
 ! D79   D(33,13,15,3)          66.5223         -DE/DX =    0.0                 !
 ! D80   D(33,13,15,37)       -171.5673         -DE/DX =    0.0                 !
 ! D81   D(33,13,15,38)        -48.516          -DE/DX =    0.0                 !
 ! D82   D(34,13,15,3)        -174.9759         -DE/DX =    0.0                 !
 ! D83   D(34,13,15,37)        -53.0654         -DE/DX =    0.0                 !
 ! D84   D(34,13,15,38)         69.9858         -DE/DX =    0.0                 !
 ! D85   D(4,16,17,9)         -169.8083         -DE/DX =    0.0                 !
 ! D86   D(4,16,17,20)          12.4381         -DE/DX =    0.0                 !
 ! D87   D(8,16,17,9)           12.5012         -DE/DX =    0.0                 !
 ! D88   D(8,16,17,20)        -165.2524         -DE/DX =    0.0                 !
 ! D89   D(9,17,20,5)          179.9102         -DE/DX =    0.0                 !
 ! D90   D(9,17,20,22)          -1.1819         -DE/DX =    0.0                 !
 ! D91   D(16,17,20,5)          -2.3517         -DE/DX =    0.0                 !
 ! D92   D(16,17,20,22)        176.5562         -DE/DX =    0.0                 !
 ! D93   D(9,19,21,22)          -1.2694         -DE/DX =    0.0                 !
 ! D94   D(9,19,21,23)         178.1131         -DE/DX =    0.0                 !
 ! D95   D(42,19,21,22)        179.3131         -DE/DX =    0.0                 !
 ! D96   D(42,19,21,23)         -1.3044         -DE/DX =    0.0                 !
 ! D97   D(5,20,22,6)           -0.4939         -DE/DX =    0.0                 !
 ! D98   D(5,20,22,21)         179.1429         -DE/DX =    0.0                 !
 ! D99   D(17,20,22,6)        -179.551          -DE/DX =    0.0                 !
 ! D100  D(17,20,22,21)          0.0858         -DE/DX =    0.0                 !
 ! D101  D(19,21,22,6)        -179.2768         -DE/DX =    0.0                 !
 ! D102  D(19,21,22,20)          1.1114         -DE/DX =    0.0                 !
 ! D103  D(23,21,22,6)           1.3931         -DE/DX =    0.0                 !
 ! D104  D(23,21,22,20)       -178.2187         -DE/DX =    0.0                 !
 ! D105  D(19,21,23,7)         -11.1676         -DE/DX =    0.0                 !
 ! D106  D(19,21,23,10)        165.7147         -DE/DX =    0.0                 !
 ! D107  D(22,21,23,7)         168.1931         -DE/DX =    0.0                 !
 ! D108  D(22,21,23,10)        -14.9247         -DE/DX =    0.0                 !
 ! D109  D(10,24,25,26)       -106.2546         -DE/DX =    0.0                 !
 ! D110  D(10,24,25,27)         74.8422         -DE/DX =    0.0                 !
 ! D111  D(45,24,25,26)         14.3853         -DE/DX =    0.0                 !
 ! D112  D(45,24,25,27)       -164.518          -DE/DX =    0.0                 !
 ! D113  D(46,24,25,26)        132.3453         -DE/DX =    0.0                 !
 ! D114  D(46,24,25,27)        -46.5579         -DE/DX =    0.0                 !
 ! D115  D(24,25,26,1)           1.178          -DE/DX =    0.0                 !
 ! D116  D(24,25,26,28)       -178.5268         -DE/DX =    0.0                 !
 ! D117  D(27,25,26,1)        -179.9122         -DE/DX =    0.0                 !
 ! D118  D(27,25,26,28)          0.383          -DE/DX =    0.0                 !
 ! D119  D(24,25,27,29)        178.6887         -DE/DX =    0.0                 !
 ! D120  D(24,25,27,47)         -1.4914         -DE/DX =    0.0                 !
 ! D121  D(26,25,27,29)         -0.2423         -DE/DX =    0.0                 !
 ! D122  D(26,25,27,47)        179.5776         -DE/DX =    0.0                 !
 ! D123  D(1,26,28,30)         179.9893         -DE/DX =    0.0                 !
 ! D124  D(1,26,28,48)           0.1678         -DE/DX =    0.0                 !
 ! D125  D(25,26,28,30)         -0.3006         -DE/DX =    0.0                 !
 ! D126  D(25,26,28,48)        179.8778         -DE/DX =    0.0                 !
 ! D127  D(25,27,29,30)          0.0218         -DE/DX =    0.0                 !
 ! D128  D(25,27,29,49)       -179.9735         -DE/DX =    0.0                 !
 ! D129  D(47,27,29,30)       -179.7951         -DE/DX =    0.0                 !
 ! D130  D(47,27,29,49)          0.2095         -DE/DX =    0.0                 !
 ! D131  D(26,28,30,2)        -179.9335         -DE/DX =    0.0                 !
 ! D132  D(26,28,30,29)          0.0752         -DE/DX =    0.0                 !
 ! D133  D(48,28,30,2)          -0.1125         -DE/DX =    0.0                 !
 ! D134  D(48,28,30,29)        179.8963         -DE/DX =    0.0                 !
 ! D135  D(27,29,30,2)        -179.9278         -DE/DX =    0.0                 !
 ! D136  D(27,29,30,28)          0.0634         -DE/DX =    0.0                 !
 ! D137  D(49,29,30,2)           0.0676         -DE/DX =    0.0                 !
 ! D138  D(49,29,30,28)       -179.9412         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0       -6.174908    1.284440    1.568997
      2          9           0       -7.273017   -0.102630   -2.847676
      3          8           0        5.294263   -2.093988   -0.158666
      4          8           0        4.108836    2.306396    0.357339
      5          8           0        1.499288    2.984574    0.803533
      6          8           0       -0.932928    2.113297    1.220802
      7          8           0       -1.807026   -2.023324    0.817124
      8          7           0        4.607818    0.203908   -0.383186
      9          7           0        2.012758   -0.656905    0.468333
     10          7           0       -2.683655   -0.071610    1.638031
     11          6           0        4.244141   -1.191531   -0.536312
     12          6           0        5.924521    0.620364   -0.853933
     13          6           0        7.005669   -0.412928   -0.499638
     14          6           0        3.074151   -1.633272    0.388208
     15          6           0        6.536552   -1.821632   -0.801660
     16          6           0        3.736244    1.126406    0.168279
     17          6           0        2.335764    0.714285    0.486160
     18          6           0        5.950536    0.906351   -2.357061
     19          6           0        0.729043   -1.057790    0.687944
     20          6           0        1.347246    1.640808    0.749991
     21          6           0       -0.312768   -0.183737    0.932761
     22          6           0       -0.077906    1.245115    0.996005
     23          6           0       -1.649633   -0.809916    1.104904
     24          6           0       -4.010062   -0.614255    1.753644
     25          6           0       -4.873785   -0.447389    0.534192
     26          6           0       -5.927392    0.488450    0.501060
     27          6           0       -4.646747   -1.250741   -0.587178
     28          6           0       -6.744746    0.609864   -0.636589
     29          6           0       -5.439893   -1.145822   -1.723002
     30          6           0       -6.493289   -0.211641   -1.746036
     31          1           0        3.990881   -1.379762   -1.624639
     32          1           0        6.179907    1.587372   -0.317974
     33          1           0        7.252769   -0.329072    0.590710
     34          1           0        7.932675   -0.186798   -1.084451
     35          1           0        2.667830   -2.600769   -0.020406
     36          1           0        3.488636   -1.825561    1.421020
     37          1           0        6.426985   -1.982566   -1.907428
     38          1           0        7.231787   -2.590851   -0.370487
     39          1           0        5.191225    1.679972   -2.624276
     40          1           0        6.961293    1.292420   -2.632362
     41          1           0        5.745535   -0.017266   -2.948863
     42          1           0        0.533478   -2.153389    0.653941
     43          1           0        2.428951    3.246428    0.676261
     44          1           0       -2.593199    0.920401    1.691735
     45          1           0       -4.505176   -0.105747    2.631684
     46          1           0       -3.927346   -1.719088    1.977074
     47          1           0       -3.814073   -1.977298   -0.556008
     48          1           0       -7.565713    1.340137   -0.655027
     49          1           0       -5.255920   -1.781013   -2.600974
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  F    0.000000
     2  F    4.757816   0.000000
     3  O   12.080582  13.005107   0.000000
     4  O   10.405186  12.067398   4.586379   0.000000
     5  O    7.897447   9.990770   6.412445   2.732902   0.000000
     6  O    5.318515   7.852361   7.640817   5.118812   2.617042
     7  O    5.530371   6.855427   7.168366   7.345427   6.000911
     8  N   11.011164  12.137624   2.408722   2.284253   4.336284
     9  N    8.486351   9.875664   3.636841   3.631392   3.692746
    10  N    3.745996   6.417537   8.424090   7.309788   5.247252
    11  C   10.914180  11.797162   1.435201   3.612812   5.173901
    12  C   12.357499  13.366852   2.871990   2.758006   5.283878
    13  C   13.449457  14.473784   2.423042   4.064575   6.600114
    14  C    9.769974  10.948867   2.332429   4.073390   4.896651
    15  C   13.298455  14.065751   1.425097   4.927240   7.144948
    16  C   10.010890  11.480869   3.592388   1.251776   2.976627
    17  C    8.598207  10.203455   4.129759   2.386460   2.440211
    18  C   12.750814  13.271062   3.776992   3.566504   5.841401
    19  C    7.343489   8.800335   4.757277   4.780172   4.116715
    20  C    7.574996   9.502195   5.509383   2.867675   1.353400
    21  C    6.076597   7.921070   6.023210   5.107097   3.652183
    22  C    6.123993   8.268006   6.429858   4.366122   2.355908
    23  C    5.007976   6.909819   7.173781   6.590160   4.940109
    24  C    2.885428   5.663990   9.613376   8.740501   6.648851
    25  C    2.400619   4.160794  10.323785   9.396918   7.243409
    26  C    1.354753   3.657063  11.533853  10.200561   7.840772
    27  C    3.662173   3.650384   9.985908   9.497660   7.592477
    28  C    2.375790   2.382357  12.348156  11.030247   8.699270
    29  C    4.157365   2.390290  10.888906  10.364547   8.461429
    30  C    3.650900   1.354057  12.041983  11.098187   8.977604
    31  H   10.983649  11.401854   2.087582   4.186873   5.581351
    32  H   12.501755  13.792631   3.789744   2.293988   5.011801
    33  H   13.559608  14.928906   2.740846   4.109072   6.642897
    34  H   14.430150  15.307812   3.384623   4.787120   7.416910
    35  H    9.788517  10.632714   2.678449   5.128299   5.765451
    36  H   10.152737  11.704846   2.414074   4.311511   5.241773
    37  H   13.474664  13.860313   2.086539   5.375703   7.503598
    38  H   14.089676  14.923708   2.011403   5.853681   8.082403
    39  H   12.121426  12.593050   4.509171   3.233265   5.204062
    40  H   13.791710  14.304129   4.512862   4.254759   6.671001
    41  H   12.814151  13.019225   3.507366   4.359950   6.412654
    42  H    7.593316   8.798199   4.830003   5.723708   5.230089
    43  H    8.869767  10.851843   6.117774   1.951252   0.974186
    44  H    3.602253   6.599511   8.644222   6.972722   4.668850
    45  H    2.418662   6.138757  10.381145   9.229967   6.996129
    46  H    3.773492   6.089718   9.473120   9.132813   7.276675
    47  H    4.552815   4.553067   9.117745   9.052994   7.395967
    48  H    2.623685   2.641015  13.319856  11.758130   9.327691
    49  H    5.256443   2.635623  10.833706  10.637536   8.940599
                    6          7          8          9         10
     6  O    0.000000
     7  O    4.247192   0.000000
     8  N    6.076052   6.895762   0.000000
     9  N    4.113063   4.071794   2.863638   0.000000
    10  N    2.830714   2.291626   7.571446   4.875146   0.000000
    11  C    6.388379   6.256220   1.450159   2.504837   7.346859
    12  C    7.318332   8.340165   1.459022   4.322233   8.988292
    13  C    8.506647   9.054879   2.478656   5.091724   9.928198
    14  C    5.548574   4.915486   2.514441   1.444393   6.095340
    15  C    8.681426   8.501556   2.828065   4.840887   9.696746
    16  C    4.887016   6.408561   1.383747   2.498127   6.694066
    17  C    3.630604   4.976621   2.485653   1.408833   5.209511
    18  C    7.851108   8.879089   2.488474   5.092418   9.563807
    19  C    3.619652   2.716724   4.217119   1.362667   3.677190
    20  C    2.375732   4.835266   3.738997   2.408676   4.468685
    21  C    2.396650   2.372817   5.108243   2.418191   2.476102
    22  C    1.239087   3.701965   4.994226   2.875238   2.989295
    23  C    3.012022   1.256960   6.511370   3.720449   1.377868
    24  C    4.146350   2.777752   8.916461   6.158587   1.437771
    25  C    4.749621   3.459571   9.548118   6.890044   2.481198
    26  C    5.301211   4.835940  10.576082   8.022399   3.482558
    27  C    5.327101   3.260822   9.370410   6.768733   3.193061
    28  C    6.283904   5.781698  11.362646   8.917366   4.704335
    29  C    6.292899   4.518846  10.226112   7.783508   4.477424
    30  C    6.717521   5.640305  11.192168   8.800825   5.097532
    31  H    6.673971   6.323931   2.104716   2.969179   7.543586
    32  H    7.296359   8.838364   2.095159   4.797936   9.227183
    33  H    8.565501   9.219634   2.868503   5.251683   9.994783
    34  H    9.444763  10.092106   3.420395   6.138205  10.960458
    35  H    6.060403   4.589035   3.429486   2.108695   6.146987
    36  H    5.924940   5.333651   2.937086   2.109878   6.420327
    37  H    8.985001   8.673165   3.226973   5.185270   9.961214
    38  H    9.556348   9.134148   3.833544   5.628680  10.425771
    39  H    7.244146   8.633259   2.746200   5.012771   9.124091
    40  H    8.822666   9.988821   3.432564   6.156475  10.635876
    41  H    8.156426   8.674567   2.815319   5.100980   9.596551
    42  H    4.547119   2.349789   4.820034   2.112388   3.956284
    43  H    3.589253   6.762664   3.889320   3.930961   6.170341
    44  H    2.097923   3.169941   7.528167   5.019904   0.997573
    45  H    4.435731   3.774883   9.603749   6.889654   2.075200
    46  H    4.921958   2.435939   9.061885   6.220077   2.091866
    47  H    5.309522   2.432251   8.701481   6.061738   3.118220
    48  H    6.936163   6.829537  12.229463   9.848716   5.575450
    49  H    6.961314   4.861787  10.303000   7.969814   5.244785
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.491491   0.000000
    13  C    2.869426   1.536912   0.000000
    14  C    1.555232   3.840104   4.211216   0.000000
    15  C    2.392193   2.518066   1.515167   3.665990   0.000000
    16  C    2.475327   2.467702   3.674888   2.846500   4.180124
    17  C    2.884351   3.831951   4.904122   2.462891   5.073063
    18  C    3.260065   1.530313   2.510742   4.718027   3.194461
    19  C    3.724594   5.673321   6.420453   2.433219   6.043967
    20  C    4.250732   4.956342   6.147939   3.719232   6.428453
    21  C    4.892774   6.537784   7.460818   3.724099   7.252868
    22  C    5.192816   6.312030   7.427186   4.311612   7.509168
    23  C    6.129909   7.953022   8.811719   4.848268   8.465942
    24  C    8.585395  10.345032  11.245627   7.286212  10.918718
    25  C    9.210662  10.939397  11.924404   8.037246  11.570170
    26  C   10.361398  11.929847  13.002997   9.248904  12.742977
    27  C    8.891230  10.738896  11.682824   7.791660  11.199915
    28  C   11.136010  12.671136  13.789081  10.123864  13.503048
    29  C    9.756579  11.533629  12.527001   8.785429  12.030828
    30  C   10.849701  12.477584  13.557872   9.905148  13.162853
    31  H    1.133149   2.886772   3.359961   2.226255   2.711639
    32  H    3.393695   1.134715   2.171655   4.529565   3.461568
    33  H    3.326538   2.180061   1.121137   4.382099   2.163191
    34  H    3.862024   2.176541   1.119144   5.278851   2.168366
    35  H    2.176434   4.655803   4.881921   1.126105   4.022987
    36  H    2.191787   4.134187   4.248997   1.129369   3.772283
    37  H    2.696388   2.852642   2.186438   4.078412   1.122777
    38  H    3.303275   3.500653   2.193435   4.333418   1.122925
    39  H    3.674520   2.189659   3.490920   4.953246   4.170499
    40  H    4.236314   2.165494   2.731061   5.726551   3.637196
    41  H    3.074652   2.197121   2.782658   4.569881   2.914090
    42  H    4.013837   6.247458   6.800676   2.606944   6.185930
    43  H    4.945779   4.632140   5.976619   4.930591   6.688936
    44  H    7.494909   8.895055   9.935700   6.351321   9.853330
    45  H    9.368334  11.020679  11.933109   8.050635  11.689820
    46  H    8.565548  10.514130  11.285874   7.180029  10.827051
    47  H    8.096457  10.083492  10.932394   6.961144  10.354710
    48  H   12.078745  13.510887  14.677280  11.096676  14.453103
    49  H    9.739686  11.568104  12.515344   8.851391  11.929023
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494067   0.000000
    18  C    3.365836   4.602974   0.000000
    19  C    3.752869   2.400525   6.355619   0.000000
    20  C    2.512033   1.380297   5.602096   2.769197   0.000000
    21  C    4.323818   2.832069   7.158225   1.381765   2.473461
    22  C    3.904737   2.523397   6.906513   2.459561   1.499384
    23  C    5.799507   4.311545   8.526039   2.427632   3.887581
    24  C    8.096205   6.606137  10.882263   4.877659   5.898590
    25  C    8.760327   7.302698  11.285295   5.638077   6.565695
    26  C    9.690387   8.266256  12.224102   6.836221   7.369549
    27  C    8.746204   7.332724  10.958464   5.528316   6.788006
    28  C   10.524533   9.150254  12.814761   7.771292   8.274405
    29  C    9.640615   8.294652  11.591174   6.623910   7.742497
    30  C   10.492775   9.153809  12.508878   7.668266   8.434199
    31  H    3.091969   3.402927   3.098871   4.011395   4.663852
    32  H    2.533855   4.023226   2.162007   6.141716   4.949548
    33  H    3.829205   5.027570   3.451295   6.565020   6.227439
    34  H    4.572075   5.882532   2.596803   7.469426   7.076242
    35  H    3.881874   3.369934   5.341910   2.577099   4.508706
    36  H    3.216330   2.941749   5.272399   2.956725   4.129351
    37  H    4.605905   5.453472   2.962266   6.329116   6.781922
    38  H    5.130994   5.968987   4.221198   6.764335   7.334183
    39  H    3.197150   4.331399   1.116443   6.194934   5.115016
    40  H    4.274587   5.608470   1.116454   7.442369   6.563476
    41  H    3.880955   4.895006   1.115941   6.282853   5.981278
    42  H    4.609841   3.391156   6.911777   1.113436   3.881671
    43  H    2.541958   2.540978   5.203707   4.627755   1.937405
    44  H    6.513463   5.078442   9.454541   3.994762   4.114969
    45  H    8.689510   7.216245  11.629008   5.664059   6.390780
    46  H    8.372526   6.882636  11.101811   4.876590   6.373064
    47  H    8.195417   6.793469  10.339575   4.799251   6.437043
    48  H   11.333921   9.986654  13.629896   8.738227   9.028029
    49  H    9.847887   8.566830  11.526755   6.867300   8.157182
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.449406   0.000000
    23  C    1.486251   2.589466   0.000000
    24  C    3.811716   4.415101   2.455763   0.000000
    25  C    4.585984   5.106691   3.294282   1.503637   0.000000
    26  C    5.671174   5.918952   4.511054   2.541866   1.409603
    27  C    4.715092   5.441513   3.469893   2.507973   1.397996
    28  C    6.668059   6.893160   5.568550   3.832777   2.447245
    29  C    5.853726   6.469968   4.740882   3.796584   2.429653
    30  C    6.736140   7.127276   5.652150   4.310020   2.806744
    31  H    5.147053   5.505705   6.292100   8.718594   9.171269
    32  H    6.845144   6.403430   8.311033  10.628934  11.271670
    33  H    7.574659   7.508737   8.930194  11.326301  12.127263
    34  H    8.488609   8.399291   9.848968  12.282771  12.910977
    35  H    3.954053   4.833527   4.807699   7.189418   7.862607
    36  H    4.169490   4.725453   5.247215   7.603181   8.521496
    37  H    7.531715   7.820580   8.699484  11.144850  11.663005
    38  H    8.025769   8.367411   9.177589  11.610256  12.327115
    39  H    6.813212   6.407752   8.179466  10.444776  10.761320
    40  H    8.234142   7.919445   9.619513  11.968420  12.374291
    41  H    7.197066   7.146192   8.470527  10.846273  11.184214
    42  H    2.161806   3.469962   2.602741   4.921589   5.671268
    43  H    4.398732   3.223635   5.768233   7.584623   8.185012
    44  H    2.644906   2.629862   2.056376   2.089618   2.900315
    45  H    4.524236   4.909276   3.313765   1.129015   2.156865
    46  H    4.063628   4.956529   2.602931   1.130230   2.143566
    47  H    4.206237   5.172198   2.967526   2.689012   2.156884
    48  H    7.579478   7.668258   6.536061   4.718474   3.443249
    49  H    6.282781   6.993392   5.261356   4.677198   3.428388
                   26         27         28         29         30
    26  C    0.000000
    27  C    2.418492   0.000000
    28  C    1.406077   2.804621   0.000000
    29  C    2.802669   1.389311   2.442411   0.000000
    30  C    2.420703   2.415036   1.403201   1.408144   0.000000
    31  H   10.314114   8.700665  10.963053   9.434188  10.549743
    32  H   12.184627  11.195704  12.965481  12.019326  12.879663
    33  H   13.205795  11.993138  14.082553  12.927645  13.943754
    34  H   13.966792  12.634125  14.705847  13.422110  14.441148
    35  H    9.148391   7.459681   9.964158   8.411354   9.623505
    36  H    9.739741   8.399269  10.718542   9.490287  10.595933
    37  H   12.827212  11.176142  13.484444  11.897771  13.042075
    38  H   13.542736  11.955853  14.340812  12.825322  13.997518
    39  H   11.610818  10.465397  12.147569  11.037123  11.869178
    40  H   13.288450  12.058069  13.867390  12.671282  13.567371
    41  H   12.182568  10.728399  12.717981  11.308854  12.299325
    42  H    6.981801   5.402766   7.891362   6.507397   7.675008
    43  H    8.801455   8.478579   9.634924   9.325612   9.870772
    44  H    3.566670   3.758239   4.769997   4.902385   5.320761
    45  H    2.629702   3.419376   4.026088   4.573702   4.809183
    46  H    3.324460   2.704122   4.493662   4.038193   4.766342
    47  H    3.415176   1.105532   3.910083   2.167145   3.422267
    48  H    2.178532   3.903540   1.098920   3.440883   2.179084
    49  H    3.901788   2.169712   3.433905   1.099157   2.173690
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.911917   0.000000
    33  H    4.080641   2.376867   0.000000
    34  H    4.153638   2.609092   1.813472   0.000000
    35  H    2.411407   5.473916   5.153225   5.888806   0.000000
    36  H    3.118818   4.681363   4.134924   5.358397   1.830950
    37  H    2.525460   3.915593   3.107516   2.483783   4.251385
    38  H    3.680097   4.308917   2.457638   2.603932   4.577375
    39  H    3.435414   2.510995   4.315363   3.656698   5.610027
    40  H    4.120608   2.460478   3.619722   2.351105   6.357127
    41  H    2.586267   3.112092   3.859735   2.878950   4.972184
    42  H    4.212370   6.842520   6.962830   7.850962   2.282619
    43  H    5.397722   4.220266   6.005059   6.721468   5.893396
    44  H    7.722641   9.025030   9.985816  10.941989   6.558086
    45  H    9.587616  11.213302  11.935859  12.981386   8.044299
    46  H    8.705503  10.879177  11.351172  12.344268   6.947203
    47  H    7.900400  10.613348  11.247515  11.894168   6.533808
    48  H   11.911879  13.751975  14.964141  15.579344  10.984484
    49  H    9.306856  12.138214  12.990854  13.370879   8.373599
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.442648   0.000000
    38  H    4.219757   1.838452   0.000000
    39  H    5.617116   3.931305   5.242461   0.000000
    40  H    6.181510   3.396550   4.502116   1.812016   0.000000
    41  H    5.240172   2.326234   3.934503   1.814727   1.814805
    42  H    3.070641   6.428314   6.790300   6.865564   7.999387
    43  H    5.234755   7.071217   7.631301   4.580119   5.941991
    44  H    6.678495  10.136316  10.635413   8.933205  10.494023
    45  H    8.265863  11.984913  12.367097  11.172919  12.694289
    46  H    7.437561  11.062140  11.436663  10.764496  12.201580
    47  H    7.567114  10.329842  11.064443   9.937240  11.450363
    48  H   11.684616  14.436221  15.313382  12.912510  14.661038
    49  H    9.625263  11.705209  12.711166  11.005535  12.597908
                   41         42         43         44         45
    41  H    0.000000
    42  H    6.686461   0.000000
    43  H    5.898556   5.722879   0.000000
    44  H    9.588997   4.505698   5.627040   0.000000
    45  H   11.671651   5.787257   7.946249   2.364771   0.000000
    46  H   10.987524   4.673141   8.170127   2.971241   1.834468
    47  H   10.047566   4.516214   8.232931   3.865170   3.760546
    48  H   13.575477   8.917120  10.261559   5.514469   4.718044
    49  H   11.147370   6.652088   9.750522   5.728444   5.545344
                   46         47         48         49
    46  H    0.000000
    47  H    2.548727   0.000000
    48  H    5.433648   5.008991   0.000000
    49  H    4.767333   2.509848   4.343205   0.000000
 Stoichiometry    C20H19F2N3O5
 Framework group  C1[X(C20H19F2N3O5)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          9           0        6.278394    1.739242   -0.671537
      2          9           0        7.273221   -1.525788    2.643083
      3          8           0       -5.239474   -1.898739   -0.881996
      4          8           0       -4.025438    2.235384    0.689632
      5          8           0       -1.403999    3.006847    0.648953
      6          8           0        1.033347    2.389076   -0.076730
      7          8           0        1.881848   -1.487172   -1.591121
      8          7           0       -4.549009    0.033709    0.379292
      9          7           0       -1.939234   -0.378749   -0.724960
     10          7           0        2.784144    0.611918   -1.414401
     11          6           0       -4.194358   -1.282572   -0.115267
     12          6           0       -5.874114    0.207252    0.964721
     13          6           0       -6.951283   -0.535548    0.158462
     14          6           0       -3.006016   -1.269476   -1.118471
     15          6           0       -6.494558   -1.933031   -0.207838
     16          6           0       -3.661811    1.094252    0.325581
     17          6           0       -2.256308    0.853644   -0.120407
     18          6           0       -5.932160   -0.224107    2.431833
     19          6           0       -0.652591   -0.652628   -1.080490
     20          6           0       -1.258526    1.784877    0.085643
     21          6           0        0.397841    0.222522   -0.880539
     22          6           0        0.170123    1.525744   -0.288479
     23          6           0        1.735676   -0.274177   -1.295782
     24          6           0        4.110609    0.163872   -1.741403
     25          6           0        4.947864   -0.256089   -0.565153
     26          6           0        6.004201    0.546990   -0.089551
     27          6           0        4.692934   -1.479561    0.061361
     28          6           0        6.796722    0.124566    0.992355
     29          6           0        5.461229   -1.915497    1.133680
     30          6           0        6.517571   -1.109279    1.599540
     31          1           0       -3.965933   -1.950269    0.771316
     32          1           0       -6.113756    1.315664    0.925047
     33          1           0       -7.173921    0.040133   -0.777472
     34          1           0       -7.890064   -0.588700    0.765378
     35          1           0       -2.612668   -2.322249   -1.189600
     36          1           0       -3.398365   -0.963446   -2.132316
     37          1           0       -6.410066   -2.582449    0.704163
     38          1           0       -7.183164   -2.411066   -0.955010
     39          1           0       -5.175858    0.331814    3.036322
     40          1           0       -6.947203    0.007452    2.834995
     41          1           0       -5.743950   -1.318721    2.540095
     42          1           0       -0.462187   -1.645494   -1.547076
     43          1           0       -2.335195    3.194368    0.865169
     44          1           0        2.698845    1.520191   -1.010770
     45          1           0        4.627004    1.010315   -2.281351
     46          1           0        4.028447   -0.715908   -2.446142
     47          1           0        3.858265   -2.100360   -0.312989
     48          1           0        7.619983    0.754643    1.356868
     49          1           0        5.255396   -2.878847    1.621261
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.3634137      0.0547662      0.0530025

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.82688  -1.82523  -1.56664  -1.51507  -1.47074
 Alpha  occ. eigenvalues --   -1.45581  -1.44287  -1.42154  -1.39449  -1.34055
 Alpha  occ. eigenvalues --   -1.30881  -1.28977  -1.21477  -1.18717  -1.16418
 Alpha  occ. eigenvalues --   -1.14801  -1.10838  -1.07936  -1.01015  -0.96472
 Alpha  occ. eigenvalues --   -0.94572  -0.92730  -0.89732  -0.87720  -0.85012
 Alpha  occ. eigenvalues --   -0.82459  -0.79454  -0.75197  -0.74007  -0.73620
 Alpha  occ. eigenvalues --   -0.69567  -0.69455  -0.68376  -0.66123  -0.65047
 Alpha  occ. eigenvalues --   -0.64347  -0.63299  -0.62999  -0.62179  -0.61799
 Alpha  occ. eigenvalues --   -0.61063  -0.60760  -0.60529  -0.60123  -0.59594
 Alpha  occ. eigenvalues --   -0.58691  -0.58267  -0.57939  -0.57307  -0.56289
 Alpha  occ. eigenvalues --   -0.56012  -0.55374  -0.54468  -0.54000  -0.53149
 Alpha  occ. eigenvalues --   -0.53005  -0.51732  -0.51588  -0.50972  -0.50380
 Alpha  occ. eigenvalues --   -0.49655  -0.48706  -0.47765  -0.47461  -0.47293
 Alpha  occ. eigenvalues --   -0.46896  -0.46013  -0.45361  -0.44594  -0.43531
 Alpha  occ. eigenvalues --   -0.42623  -0.41093  -0.39519  -0.39279  -0.38337
 Alpha  occ. eigenvalues --   -0.36755  -0.36291  -0.34668  -0.33321
 Alpha virt. eigenvalues --   -0.02986  -0.01680  -0.00286   0.00374   0.01858
 Alpha virt. eigenvalues --    0.02852   0.03611   0.05601   0.06773   0.07568
 Alpha virt. eigenvalues --    0.08135   0.08532   0.08733   0.08789   0.09489
 Alpha virt. eigenvalues --    0.10116   0.10662   0.10776   0.11002   0.11240
 Alpha virt. eigenvalues --    0.11684   0.12093   0.12336   0.12449   0.12484
 Alpha virt. eigenvalues --    0.12655   0.12958   0.13203   0.13406   0.13612
 Alpha virt. eigenvalues --    0.13884   0.13935   0.13982   0.14178   0.14691
 Alpha virt. eigenvalues --    0.14866   0.14947   0.15439   0.15512   0.15621
 Alpha virt. eigenvalues --    0.15949   0.16531   0.16665   0.17071   0.17647
 Alpha virt. eigenvalues --    0.17958   0.17986   0.18396   0.18657   0.18761
 Alpha virt. eigenvalues --    0.19084   0.19449   0.19872   0.20124   0.21398
 Alpha virt. eigenvalues --    0.21776   0.22836   0.23410   0.23978   0.26225
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  F    7.101082   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   7.101855   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   6.278393   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   6.384029   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   6.208333   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   6.301732
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    6.423375   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   5.347110   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   5.157288   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   5.350663   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   3.846626   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.973269
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    4.204566   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.037684   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   4.020395   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   3.621952   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   4.161082   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   4.229812
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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             31         32         33         34         35         36
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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             37         38         39         40         41         42
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     6  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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             43         44         45         46         47         48
     1  F    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    45  H    0.000000   0.000000   0.894258   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.876900   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.830012   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.835904
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             49
     1  F    0.000000
     2  F    0.000000
     3  O    0.000000
     4  O    0.000000
     5  O    0.000000
     6  O    0.000000
     7  O    0.000000
     8  N    0.000000
     9  N    0.000000
    10  N    0.000000
    11  C    0.000000
    12  C    0.000000
    13  C    0.000000
    14  C    0.000000
    15  C    0.000000
    16  C    0.000000
    17  C    0.000000
    18  C    0.000000
    19  C    0.000000
    20  C    0.000000
    21  C    0.000000
    22  C    0.000000
    23  C    0.000000
    24  C    0.000000
    25  C    0.000000
    26  C    0.000000
    27  C    0.000000
    28  C    0.000000
    29  C    0.000000
    30  C    0.000000
    31  H    0.000000
    32  H    0.000000
    33  H    0.000000
    34  H    0.000000
    35  H    0.000000
    36  H    0.000000
    37  H    0.000000
    38  H    0.000000
    39  H    0.000000
    40  H    0.000000
    41  H    0.000000
    42  H    0.000000
    43  H    0.000000
    44  H    0.000000
    45  H    0.000000
    46  H    0.000000
    47  H    0.000000
    48  H    0.000000
    49  H    0.846931
 Mulliken atomic charges:
              1
     1  F   -0.101082
     2  F   -0.101855
     3  O   -0.278393
     4  O   -0.384029
     5  O   -0.208333
     6  O   -0.301732
     7  O   -0.423375
     8  N   -0.347110
     9  N   -0.157288
    10  N   -0.350663
    11  C    0.153374
    12  C    0.026731
    13  C   -0.204566
    14  C   -0.037684
    15  C   -0.020395
    16  C    0.378048
    17  C   -0.161082
    18  C   -0.229812
    19  C    0.099681
    20  C    0.073359
    21  C   -0.327038
    22  C    0.314684
    23  C    0.369279
    24  C    0.014565
    25  C   -0.161229
    26  C    0.126998
    27  C   -0.066710
    28  C   -0.212134
    29  C   -0.184590
    30  C    0.119721
    31  H    0.101143
    32  H    0.135642
    33  H    0.106562
    34  H    0.106105
    35  H    0.126503
    36  H    0.125612
    37  H    0.077290
    38  H    0.118707
    39  H    0.094232
    40  H    0.088557
    41  H    0.074255
    42  H    0.193688
    43  H    0.262856
    44  H    0.255516
    45  H    0.105742
    46  H    0.123100
    47  H    0.169988
    48  H    0.164096
    49  H    0.153069
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  F   -0.101082
     2  F   -0.101855
     3  O   -0.278393
     4  O   -0.384029
     5  O    0.054522
     6  O   -0.301732
     7  O   -0.423375
     8  N   -0.347110
     9  N   -0.157288
    10  N   -0.095147
    11  C    0.254517
    12  C    0.162372
    13  C    0.008101
    14  C    0.214431
    15  C    0.175601
    16  C    0.378048
    17  C   -0.161082
    18  C    0.027233
    19  C    0.293369
    20  C    0.073359
    21  C   -0.327038
    22  C    0.314684
    23  C    0.369279
    24  C    0.243406
    25  C   -0.161229
    26  C    0.126998
    27  C    0.103278
    28  C   -0.048038
    29  C   -0.031522
    30  C    0.119721
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -7.6069    Y=             -4.2315    Z=              0.1399  Tot=              8.7057
 N-N= 1.594089563067D+03 E-N=-2.684944083047D+03  KE=-3.820640141649D+02
 1|1|UNPC-DESKTOP-79UADGC|FOpt|RAM1|ZDO|C20H19F2N3O5|ALEJANDRO MORALES|
 23-Feb-2022|0||# opt am1 geom=connectivity||Molecule Name||0,1|F,-6.17
 49079047,1.2844398383,1.5689974475|F,-7.2730168664,-0.1026297304,-2.84
 76761872|O,5.2942628496,-2.0939878465,-0.158666187|O,4.1088355536,2.30
 63956438,0.3573386174|O,1.4992879419,2.9845738757,0.8035325727|O,-0.93
 29277252,2.1132973955,1.2208023617|O,-1.8070264585,-2.0233235365,0.817
 1242723|N,4.6078175723,0.203908472,-0.3831859124|N,2.01275752,-0.65690
 45147,0.4683328225|N,-2.6836545004,-0.0716099757,1.6380311071|C,4.2441
 407215,-1.1915312634,-0.5363118923|C,5.9245210837,0.6203640359,-0.8539
 333426|C,7.0056685054,-0.4129282642,-0.4996379982|C,3.074151238,-1.633
 2719904,0.3882077517|C,6.5365522094,-1.8216315191,-0.8016600883|C,3.73
 62443175,1.1264064781,0.1682791148|C,2.3357644463,0.7142847403,0.48616
 0027|C,5.9505356432,0.9063514667,-2.357061097|C,0.7290431704,-1.057790
 0111,0.687943563|C,1.3472456633,1.6408075933,0.7499914335|C,-0.3127675
 743,-0.1837367582,0.9327612026|C,-0.0779064497,1.2451152769,0.99600498
 |C,-1.6496328684,-0.8099158645,1.1049040871|C,-4.0100618301,-0.6142550
 108,1.7536437676|C,-4.8737849629,-0.4473885194,0.5341919823|C,-5.92739
 23757,0.4884501649,0.5010595831|C,-4.6467465236,-1.2507412695,-0.58717
 83387|C,-6.7447460668,0.6098642466,-0.6365891664|C,-5.4398929223,-1.14
 58222359,-1.7230023805|C,-6.4932893712,-0.211640871,-1.7460355819|H,3.
 9908807871,-1.3797617525,-1.6246387845|H,6.1799070919,1.5873723296,-0.
 3179744405|H,7.252768868,-0.3290720742,0.5907097031|H,7.9326750201,-0.
 1867979171,-1.0844513788|H,2.6678302813,-2.600769067,-0.0204058528|H,3
 .4886355908,-1.8255605028,1.4210202946|H,6.4269850912,-1.9825661595,-1
 .9074284498|H,7.2317873093,-2.5908514054,-0.3704867561|H,5.1912249791,
 1.6799721661,-2.624276119|H,6.9612932082,1.2924200836,-2.6323619953|H,
 5.7455352562,-0.0172662136,-2.9488631271|H,0.533478348,-2.1533893751,0
 .6539411969|H,2.4289511116,3.2464279864,0.6762614587|H,-2.5931986684,0
 .920400814,1.6917351026|H,-4.5051763413,-0.1057472327,2.6316843962|H,-
 3.9273457132,-1.7190884222,1.9770742883|H,-3.814072728,-1.9772978473,-
 0.5560077443|H,-7.5657132256,1.3401371281,-0.6550265835|H,-5.255920302
 1,-1.7810125852,-2.6009737301||Version=IA32W-G09RevA.02|State=1-A|HF=-
 0.3305504|RMSD=7.570e-009|RMSF=2.308e-006|Dipole=2.9683582,-1.4678241,
 -0.8749589|PG=C01 [X(C20H19F2N3O5)]||@


 TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS
 SPOKE IT WAS CONSIDERED A MIRACLE.
 Job cpu time:  0 days  0 hours  0 minutes 52.0 seconds.
 File lengths (MBytes):  RWF=     15 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 09 at Wed Feb 23 10:48:34 2022.
